Entering Link 1 = C:\G03W\l1.exe PID= 4548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Cope Rearrangement\Optimising transition states\Chair TS HF.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11724 0.60511 -0.93449 H -0.02276 1.54049 -0.41185 C -1.3962 0.11073 -1.15337 H -2.26539 0.63951 -0.81486 H -1.55145 -0.81819 -1.66954 C 1.04777 -0.02857 -1.34593 H 1.01462 -0.96446 -1.87172 H 2.01323 0.39561 -1.15197 C -0.23601 -1.9397 0.10216 H -0.44536 -2.80042 -0.50803 C -1.31048 -1.28104 0.68505 H -2.31845 -1.61468 0.53556 H -1.1618 -0.41608 1.30404 C 1.09092 -1.56032 0.25518 H 1.35957 -0.7093 0.8527 H 1.88563 -2.10359 -0.217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.7504 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7576 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.673 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.7503 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.6651 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6696 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.3074 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.5846 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.5242 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.6173 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.4753 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.4117 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.7198 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.2162 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.3226 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.5064 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.5321 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.2101 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.58 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117240 0.605115 -0.934493 2 1 0 -0.022765 1.540485 -0.411850 3 6 0 -1.396201 0.110733 -1.153372 4 1 0 -2.265387 0.639509 -0.814858 5 1 0 -1.551451 -0.818186 -1.669543 6 6 0 1.047772 -0.028571 -1.345926 7 1 0 1.014620 -0.964458 -1.871723 8 1 0 2.013234 0.395610 -1.151972 9 6 0 -0.236012 -1.939704 0.102164 10 1 0 -0.445360 -2.800425 -0.508025 11 6 0 -1.310476 -1.281044 0.685049 12 1 0 -2.318453 -1.614683 0.535557 13 1 0 -1.161804 -0.416076 1.304044 14 6 0 1.090918 -1.560323 0.255177 15 1 0 1.359566 -0.709300 0.852701 16 1 0 1.885635 -2.103592 -0.216998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.750430 3.524401 2.669588 3.407585 2.475304 10 H 3.447787 4.362492 3.129762 3.903818 2.549869 11 C 2.757594 3.289744 2.307419 2.617269 2.411724 12 H 3.454546 4.015327 2.584587 2.628273 2.466813 13 H 2.673012 2.840746 2.524156 2.611877 3.025845 14 C 2.750287 3.361581 3.310921 4.153194 3.352228 15 H 2.665090 2.927706 3.505857 4.211926 3.853257 16 H 3.444328 4.118161 4.068227 5.011289 3.946608 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.719834 2.532077 3.476443 0.000000 10 H 3.258020 2.713298 4.083380 1.075639 0.000000 11 C 3.354830 3.470358 4.151249 1.388547 2.116689 12 H 4.169797 4.162592 5.064834 2.151751 2.450210 13 H 3.471992 3.888835 4.095328 2.150127 3.079286 14 C 2.216227 2.210108 2.580002 1.388555 2.116715 15 H 2.322622 2.758003 2.380510 2.150131 3.079308 16 H 2.506433 2.189613 2.671417 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333378 -0.272472 0.310011 2 1 0 -1.774329 -0.414710 1.280747 3 6 0 -0.834052 -1.390014 -0.345609 4 1 0 -0.883449 -2.365762 0.096156 5 1 0 -0.382835 -1.308369 -1.316775 6 6 0 -1.300911 1.016598 -0.205091 7 1 0 -0.873013 1.218477 -1.169246 8 1 0 -1.700760 1.847458 0.342136 9 6 0 1.296303 0.218716 -0.329033 10 1 0 1.648644 0.232446 -1.345234 11 6 0 1.328705 -0.990693 0.352394 12 1 0 1.692006 -1.885351 -0.113739 13 1 0 0.989721 -1.064412 1.368800 14 6 0 0.838976 1.411555 0.215093 15 1 0 0.475522 1.457852 1.224649 16 1 0 0.834637 2.320226 -0.354086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4342862 3.8265890 2.3756757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6926817469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.578819064 A.U. after 14 cycles Convg = 0.1568D-08 -V/T = 2.0021 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 46 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 244 with in-core refinement. Isotropic polarizability for W= 0.000000 69.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17467 -11.17177 -11.16952 -11.16881 -11.15932 Alpha occ. eigenvalues -- -11.15683 -1.09220 -1.03199 -0.94731 -0.87551 Alpha occ. eigenvalues -- -0.76315 -0.75100 -0.65533 -0.64168 -0.61175 Alpha occ. eigenvalues -- -0.58308 -0.53978 -0.52222 -0.50527 -0.49916 Alpha occ. eigenvalues -- -0.47070 -0.30777 -0.27028 Alpha virt. eigenvalues -- 0.12248 0.18858 0.27039 0.27926 0.28679 Alpha virt. eigenvalues -- 0.29783 0.32922 0.34750 0.37049 0.37223 Alpha virt. eigenvalues -- 0.38703 0.39300 0.41944 0.52901 0.55353 Alpha virt. eigenvalues -- 0.58314 0.60005 0.87695 0.89727 0.91521 Alpha virt. eigenvalues -- 0.93430 0.98047 1.01368 1.03068 1.05471 Alpha virt. eigenvalues -- 1.05815 1.07973 1.10258 1.16875 1.17283 Alpha virt. eigenvalues -- 1.21897 1.29091 1.31309 1.31643 1.34593 Alpha virt. eigenvalues -- 1.36368 1.37296 1.40897 1.41968 1.42984 Alpha virt. eigenvalues -- 1.48568 1.55374 1.61923 1.64004 1.72236 Alpha virt. eigenvalues -- 1.75896 1.81252 2.08193 2.16361 2.26077 Alpha virt. eigenvalues -- 2.65613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286073 0.404565 0.458339 -0.046146 -0.050559 0.436838 2 H 0.404565 0.454106 -0.037966 -0.001323 0.001831 -0.038886 3 C 0.458339 -0.037966 5.318687 0.390807 0.400528 -0.091990 4 H -0.046146 -0.001323 0.390807 0.455604 -0.021021 0.002321 5 H -0.050559 0.001831 0.400528 -0.021021 0.457703 0.001522 6 C 0.436838 -0.038886 -0.091990 0.002321 0.001522 5.356101 7 H -0.050231 0.001818 0.001882 0.000008 0.001368 0.403014 8 H -0.046391 -0.001296 0.002304 -0.000044 0.000009 0.392689 9 C -0.057418 0.000251 -0.045190 0.000637 -0.006904 -0.042803 10 H 0.000430 0.000003 -0.000066 -0.000003 0.000588 0.000372 11 C -0.034712 0.000125 0.050385 -0.002043 -0.013014 -0.012900 12 H 0.000555 -0.000004 -0.003488 -0.000243 -0.000269 0.000053 13 H -0.002719 0.000348 -0.007670 -0.000201 0.000738 0.000307 14 C -0.038917 0.000327 -0.014471 0.000058 0.000369 0.053978 15 H -0.004062 0.000308 0.000397 0.000001 0.000022 -0.013781 16 H 0.000963 -0.000009 0.000095 0.000000 -0.000004 -0.007542 7 8 9 10 11 12 1 C -0.050231 -0.046391 -0.057418 0.000430 -0.034712 0.000555 2 H 0.001818 -0.001296 0.000251 0.000003 0.000125 -0.000004 3 C 0.001882 0.002304 -0.045190 -0.000066 0.050385 -0.003488 4 H 0.000008 -0.000044 0.000637 -0.000003 -0.002043 -0.000243 5 H 0.001368 0.000009 -0.006904 0.000588 -0.013014 -0.000269 6 C 0.403014 0.392689 -0.042803 0.000372 -0.012900 0.000053 7 H 0.456310 -0.020719 -0.007412 0.000524 0.000375 -0.000002 8 H -0.020719 0.457885 0.000961 -0.000007 0.000052 0.000000 9 C -0.007412 0.000961 5.311581 0.403806 0.459216 -0.047188 10 H 0.000524 -0.000007 0.403806 0.454666 -0.038484 -0.001258 11 C 0.000375 0.000052 0.459216 -0.038484 5.307774 0.390956 12 H -0.000002 0.000000 -0.047188 -0.001258 0.390956 0.456354 13 H 0.000019 0.000001 -0.049911 0.001836 0.396889 -0.020631 14 C -0.020576 -0.004300 0.438610 -0.039126 -0.092199 0.002331 15 H 0.001147 -0.000904 -0.049736 0.001825 0.001646 0.000007 16 H -0.001572 -0.000185 -0.047499 -0.001253 0.002325 -0.000045 13 14 15 16 1 C -0.002719 -0.038917 -0.004062 0.000963 2 H 0.000348 0.000327 0.000308 -0.000009 3 C -0.007670 -0.014471 0.000397 0.000095 4 H -0.000201 0.000058 0.000001 0.000000 5 H 0.000738 0.000369 0.000022 -0.000004 6 C 0.000307 0.053978 -0.013781 -0.007542 7 H 0.000019 -0.020576 0.001147 -0.001572 8 H 0.000001 -0.004300 -0.000904 -0.000185 9 C -0.049911 0.438610 -0.049736 -0.047499 10 H 0.001836 -0.039126 0.001825 -0.001253 11 C 0.396889 -0.092199 0.001646 0.002325 12 H -0.020631 0.002331 0.000007 -0.000045 13 H 0.450775 0.001343 0.001406 0.000007 14 C 0.001343 5.363722 0.399441 0.393567 15 H 0.001406 0.399441 0.448598 -0.020173 16 H 0.000007 0.393567 -0.020173 0.460112 Mulliken atomic charges: 1 1 C -0.256607 2 H 0.215803 3 C -0.422583 4 H 0.221588 5 H 0.227094 6 C -0.439291 7 H 0.234047 8 H 0.219947 9 C -0.261002 10 H 0.216147 11 C -0.416391 12 H 0.222872 13 H 0.227462 14 C -0.444157 15 H 0.233859 16 H 0.221212 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040804 2 H 0.000000 3 C 0.026099 4 H 0.000000 5 H 0.000000 6 C 0.014704 7 H 0.000000 8 H 0.000000 9 C -0.044855 10 H 0.000000 11 C 0.033943 12 H 0.000000 13 H 0.000000 14 C 0.010914 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.123236 2 H 0.022196 3 C -0.030665 4 H 0.047278 5 H 0.027590 6 C -0.028000 7 H 0.046369 8 H 0.038564 9 C -0.116559 10 H 0.024022 11 C -0.019269 12 H 0.047352 13 H 0.027374 14 C -0.050032 15 H 0.042564 16 H 0.044452 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101039 2 H 0.000000 3 C 0.044204 4 H 0.000000 5 H 0.000000 6 C 0.056932 7 H 0.000000 8 H 0.000000 9 C -0.092538 10 H 0.000000 11 C 0.055457 12 H 0.000000 13 H 0.000000 14 C 0.036984 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.9593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0715 Y= -0.1253 Z= 0.0487 Tot= 0.1522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4681 YY= -35.5291 ZZ= -37.0301 XY= -2.1219 XZ= -3.3340 YZ= -0.6580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1257 YY= 3.8134 ZZ= 2.3123 XY= -2.1219 XZ= -3.3340 YZ= -0.6580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6290 YYY= -0.9585 ZZZ= 0.3959 XYY= -0.2886 XXY= -1.1807 XXZ= 1.1696 XZZ= 0.6693 YZZ= 0.2041 YYZ= -0.0911 XYZ= -0.3357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.8937 YYYY= -312.6733 ZZZZ= -90.6307 XXXY= -10.8900 XXXZ= -17.1175 YYYX= -7.6525 YYYZ= -4.0994 ZZZX= -6.7893 ZZZY= -1.3942 XXYY= -119.7235 XXZZ= -78.7683 YYZZ= -70.6134 XXYZ= -0.4271 YYXZ= -7.0032 ZZXY= -1.0516 N-N= 2.286926817469D+02 E-N=-9.954961474842D+02 KE= 2.310913808955D+02 Exact polarizability: 79.070 -0.679 78.427 3.756 0.608 51.670 Approx polarizability: 71.773 -2.262 79.316 -0.236 -0.137 46.818 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008813390 0.018639084 -0.041358350 2 1 -0.000154377 -0.000367717 0.001151892 3 6 0.021441888 -0.012757946 0.031928207 4 1 -0.000174988 0.003101838 -0.005643501 5 1 -0.001791495 0.012704184 -0.012916658 6 6 -0.014490739 -0.023549359 0.028225757 7 1 0.000377376 0.017890110 -0.021343614 8 1 -0.000460733 0.002611211 -0.005212819 9 6 0.000297501 -0.024781839 0.049862509 10 1 -0.000399932 0.000263768 -0.001034574 11 6 0.017869687 0.012335057 -0.037561687 12 1 0.000799853 -0.003973840 0.005607623 13 1 -0.000141034 -0.009585152 0.008350705 14 6 -0.016030752 0.027359043 -0.022566179 15 1 0.001341979 -0.015053060 0.014831971 16 1 0.000329157 -0.004835383 0.007678718 ------------------------------------------------------------------- Cartesian Forces: Max 0.049862509 RMS 0.016932710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023728809 RMS 0.007380443 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03777 0.00659 0.01136 0.01213 0.01383 Eigenvalues --- 0.01602 0.01915 0.02122 0.02261 0.02278 Eigenvalues --- 0.02360 0.02739 0.02981 0.03096 0.03265 Eigenvalues --- 0.03373 0.06976 0.09788 0.10666 0.10833 Eigenvalues --- 0.11925 0.12337 0.12385 0.12528 0.15278 Eigenvalues --- 0.15530 0.16776 0.17747 0.27946 0.36481 Eigenvalues --- 0.36990 0.37604 0.38073 0.38623 0.39007 Eigenvalues --- 0.39027 0.39589 0.40060 0.40243 0.45750 Eigenvalues --- 0.48047 0.490471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00018 0.12124 -0.12410 0.02539 -0.13544 R6 R7 R8 R9 R10 1 -0.00624 0.16238 -0.02897 0.00459 0.00386 R11 R12 R13 R14 R15 1 -0.13147 -0.34898 -0.18441 -0.08960 -0.18961 R16 R17 R18 R19 R20 1 0.00213 -0.06797 -0.00177 -0.00838 0.16485 R21 R22 R23 R24 R25 1 0.38227 0.03711 0.21490 -0.02750 0.01447 R26 R27 R28 R29 R30 1 0.24077 0.00002 0.12069 -0.12503 0.00418 R31 R32 R33 A1 A2 1 0.00487 -0.00146 -0.00652 -0.02643 0.01914 A3 A4 A5 A6 A7 1 0.00729 -0.00928 -0.01774 0.02702 0.02262 A8 A9 A10 A11 A12 1 0.01135 -0.03397 -0.02481 0.02051 0.00430 A13 A14 A15 A16 A17 1 -0.00364 -0.01947 0.02312 0.02537 0.00899 A18 D1 D2 D3 D4 1 -0.03436 0.17462 -0.11212 0.17838 -0.10836 D5 D6 D7 D8 D9 1 -0.12700 0.18877 -0.13076 0.18501 0.17901 D10 D11 D12 D13 D14 1 -0.10500 0.17766 -0.10635 -0.11976 0.19912 D15 D16 1 -0.11840 0.20048 RFO step: Lambda0=1.110130603D-03 Lambda=-3.48325480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.02630622 RMS(Int)= 0.00101859 Iteration 2 RMS(Cart)= 0.00085518 RMS(Int)= 0.00073434 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00073434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00023 0.00000 -0.00038 -0.00038 2.03228 R2 2.62397 -0.02170 0.00000 -0.00553 -0.00590 2.61808 R3 2.62399 -0.01245 0.00000 -0.01414 -0.01443 2.60956 R4 5.19756 0.01346 0.00000 0.06072 0.06092 5.25848 R5 5.21110 -0.00262 0.00000 -0.01949 -0.01937 5.19173 R6 5.05126 0.00121 0.00000 0.02581 0.02633 5.07759 R7 5.19729 -0.00372 0.00000 -0.00162 -0.00158 5.19571 R8 5.03629 0.00062 0.00000 0.02420 0.02458 5.06087 R9 2.02622 -0.00182 0.00000 -0.00015 0.00004 2.02626 R10 2.02952 -0.00466 0.00000 -0.00331 -0.00322 2.02630 R11 5.04479 0.00057 0.00000 0.00282 0.00271 5.04750 R12 4.36039 -0.00307 0.00000 -0.09112 -0.09084 4.26955 R13 4.88416 0.00470 0.00000 -0.01606 -0.01656 4.86760 R14 4.76996 -0.00264 0.00000 -0.03210 -0.03228 4.73768 R15 4.94592 0.00358 0.00000 -0.02358 -0.02395 4.92197 R16 4.67765 0.00524 0.00000 0.06298 0.06370 4.74135 R17 4.55750 -0.00004 0.00000 -0.00766 -0.00802 4.54948 R18 2.02954 -0.00815 0.00000 -0.00596 -0.00587 2.02367 R19 2.02621 -0.00018 0.00000 0.00050 0.00059 2.02680 R20 5.13974 -0.00388 0.00000 0.00176 0.00159 5.14133 R21 4.18806 -0.00363 0.00000 -0.01948 -0.01947 4.16859 R22 4.38912 0.00774 0.00000 0.04616 0.04590 4.43502 R23 4.73647 0.00294 0.00000 0.02191 0.02168 4.75816 R24 4.78493 0.00270 0.00000 0.04347 0.04412 4.82905 R25 4.17650 0.01228 0.00000 0.07247 0.07202 4.24852 R26 4.87550 -0.00028 0.00000 0.00347 0.00330 4.87879 R27 2.03266 0.00045 0.00000 -0.00008 -0.00008 2.03259 R28 2.62397 -0.02373 0.00000 -0.00681 -0.00700 2.61698 R29 2.62399 -0.01391 0.00000 -0.01529 -0.01546 2.60853 R30 2.02622 -0.00242 0.00000 -0.00047 -0.00023 2.02600 R31 2.02952 -0.00200 0.00000 -0.00155 -0.00154 2.02798 R32 2.02954 -0.00596 0.00000 -0.00444 -0.00440 2.02514 R33 2.02621 -0.00207 0.00000 -0.00042 -0.00031 2.02590 A1 2.05681 0.00310 0.00000 0.00806 0.00797 2.06478 A2 2.05684 0.00355 0.00000 0.01013 0.01004 2.06688 A3 2.16954 -0.00664 0.00000 -0.01819 -0.01899 2.15054 A4 2.11918 0.00106 0.00000 0.00491 0.00305 2.12223 A5 2.11398 -0.00140 0.00000 -0.00982 -0.01223 2.10174 A6 2.05003 0.00034 0.00000 0.00491 0.00315 2.05318 A7 2.11396 -0.00041 0.00000 -0.00479 -0.00616 2.10780 A8 2.11920 0.00031 0.00000 0.00353 0.00274 2.12195 A9 2.05002 0.00010 0.00000 0.00126 0.00054 2.05056 A10 2.05681 0.00191 0.00000 0.00671 0.00659 2.06340 A11 2.05684 0.00240 0.00000 0.00890 0.00879 2.06562 A12 2.16954 -0.00432 0.00000 -0.01560 -0.01641 2.15313 A13 2.11918 -0.00010 0.00000 0.00439 0.00248 2.12166 A14 2.11398 0.00024 0.00000 -0.00737 -0.00966 2.10431 A15 2.05003 -0.00014 0.00000 0.00299 0.00113 2.05116 A16 2.11396 0.00025 0.00000 -0.00371 -0.00486 2.10910 A17 2.11920 0.00046 0.00000 0.00333 0.00248 2.12168 A18 2.05002 -0.00072 0.00000 0.00039 -0.00040 2.04962 D1 0.00000 0.00705 0.00000 0.06940 0.06938 0.06938 D2 3.14159 -0.00715 0.00000 -0.05134 -0.05118 3.09041 D3 3.14159 -0.00132 0.00000 0.02065 0.02105 -3.12054 D4 0.00000 -0.01551 0.00000 -0.10009 -0.09951 -0.09951 D5 -3.14159 0.00722 0.00000 0.03853 0.03857 -3.10302 D6 0.00000 -0.00943 0.00000 -0.04504 -0.04496 -0.04496 D7 0.00000 0.01558 0.00000 0.08728 0.08696 0.08696 D8 3.14159 -0.00107 0.00000 0.00371 0.00343 -3.13817 D9 0.00000 0.00664 0.00000 0.06805 0.06810 0.06810 D10 3.14159 -0.00763 0.00000 -0.05296 -0.05285 3.08874 D11 3.14159 -0.00192 0.00000 0.01787 0.01839 -3.12320 D12 0.00000 -0.01619 0.00000 -0.10315 -0.10257 -0.10257 D13 3.14159 0.00705 0.00000 0.03790 0.03800 -3.10359 D14 0.00000 -0.00988 0.00000 -0.04412 -0.04406 -0.04406 D15 0.00000 0.01561 0.00000 0.08809 0.08778 0.08778 D16 -3.14159 -0.00132 0.00000 0.00607 0.00572 -3.13588 Item Value Threshold Converged? Maximum Force 0.023729 0.000450 NO RMS Force 0.007380 0.000300 NO Maximum Displacement 0.077661 0.001800 NO RMS Displacement 0.026640 0.001200 NO Predicted change in Energy=-1.199117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113305 0.618368 -0.938746 2 1 0 -0.010718 1.549409 -0.410351 3 6 0 -1.387117 0.107725 -1.128619 4 1 0 -2.260524 0.647256 -0.819119 5 1 0 -1.532500 -0.793538 -1.691073 6 6 0 1.032519 -0.036213 -1.345621 7 1 0 0.973524 -0.947537 -1.904900 8 1 0 2.006454 0.382275 -1.182365 9 6 0 -0.230194 -1.956003 0.111100 10 1 0 -0.431628 -2.821180 -0.495369 11 6 0 -1.304902 -1.274195 0.656934 12 1 0 -2.310956 -1.625178 0.538243 13 1 0 -1.145792 -0.435294 1.307013 14 6 0 1.080744 -1.549632 0.258541 15 1 0 1.330189 -0.714052 0.881467 16 1 0 1.890802 -2.097120 -0.181201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075436 0.000000 3 C 1.385426 2.118688 0.000000 4 H 2.150742 2.458170 1.072252 0.000000 5 H 2.138595 3.073348 1.072271 1.834723 0.000000 6 C 1.380919 2.115956 2.433608 3.404184 2.696702 7 H 2.136987 3.071995 2.699781 3.765814 2.519840 8 H 2.146735 2.455034 3.405083 4.290602 3.763710 9 C 2.782665 3.550774 2.671020 3.429942 2.509014 10 H 3.482586 4.391633 3.145226 3.934428 2.598645 11 C 2.747343 3.284319 2.259350 2.604596 2.407482 12 H 3.470543 4.033477 2.575823 2.647439 2.503492 13 H 2.686943 2.859507 2.507072 2.633435 3.044076 14 C 2.749450 3.353023 3.280455 4.141466 3.346897 15 H 2.678095 2.930884 3.478436 4.199806 3.849580 16 H 3.458930 4.118915 4.062474 5.017175 3.962074 6 7 8 9 10 6 C 0.000000 7 H 1.070881 0.000000 8 H 1.072536 1.832321 0.000000 9 C 2.720675 2.555425 3.484708 0.000000 10 H 3.259248 2.733453 4.083911 1.075599 0.000000 11 C 3.317584 3.443969 4.134246 1.384844 2.117445 12 H 4.153623 4.149212 5.062647 2.149760 2.455738 13 H 3.455542 3.882046 4.099033 2.140346 3.074258 14 C 2.205923 2.248220 2.581746 1.380375 2.114825 15 H 2.346912 2.818788 2.432832 2.137920 3.072404 16 H 2.517908 2.265850 2.676398 2.145688 2.452885 11 12 13 14 15 11 C 0.000000 12 H 1.072111 0.000000 13 H 1.073160 1.834240 0.000000 14 C 2.434315 3.404052 2.701574 0.000000 15 H 2.703309 3.769071 2.527702 1.071659 0.000000 16 H 3.404731 4.288951 3.767936 1.072059 1.832055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362553 -0.186859 0.308998 2 1 0 -1.809308 -0.293333 1.281436 3 6 0 -0.902486 -1.326301 -0.330856 4 1 0 -1.039655 -2.302110 0.091880 5 1 0 -0.494036 -1.265837 -1.320441 6 6 0 -1.225629 1.083020 -0.215977 7 1 0 -0.818369 1.229915 -1.195439 8 1 0 -1.589189 1.947873 0.303819 9 6 0 1.326186 0.145890 -0.325971 10 1 0 1.687144 0.146628 -1.339194 11 6 0 1.239997 -1.066517 0.337681 12 1 0 1.579918 -1.978158 -0.112639 13 1 0 0.931086 -1.105795 1.364668 14 6 0 0.919746 1.344053 0.225977 15 1 0 0.585940 1.395276 1.243033 16 1 0 0.994905 2.265827 -0.316235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4979971 3.8308262 2.3929543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3850564530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.590774260 A.U. after 12 cycles Convg = 0.9517D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006076588 0.017037728 -0.033380752 2 1 -0.000060711 -0.000441672 0.001091593 3 6 0.014183817 -0.013244083 0.028064773 4 1 -0.000131126 0.002052948 -0.004413933 5 1 -0.002877353 0.010626800 -0.011219878 6 6 -0.009239208 -0.018874853 0.023257668 7 1 0.001123748 0.013977469 -0.018696944 8 1 -0.000484027 0.001755145 -0.004189856 9 6 0.001015615 -0.022513436 0.040387897 10 1 -0.000281470 0.000379332 -0.000969229 11 6 0.011398107 0.013759777 -0.031308149 12 1 0.000598126 -0.002863455 0.004415891 13 1 -0.001128695 -0.007902877 0.007071970 14 6 -0.010495016 0.021938670 -0.019154991 15 1 0.002011288 -0.011980698 0.012965493 16 1 0.000443492 -0.003706795 0.006078448 ------------------------------------------------------------------- Cartesian Forces: Max 0.040387897 RMS 0.013944783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014511982 RMS 0.005411938 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03811 0.00671 0.01135 0.01216 0.01383 Eigenvalues --- 0.01573 0.01918 0.02121 0.02261 0.02277 Eigenvalues --- 0.02361 0.02738 0.02994 0.03095 0.03266 Eigenvalues --- 0.03368 0.07035 0.09777 0.10639 0.10808 Eigenvalues --- 0.11914 0.12317 0.12363 0.12508 0.15268 Eigenvalues --- 0.15520 0.16772 0.17746 0.27938 0.36475 Eigenvalues --- 0.36970 0.37599 0.38062 0.38615 0.39001 Eigenvalues --- 0.39028 0.39583 0.40054 0.40239 0.45744 Eigenvalues --- 0.48036 0.491511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00019 0.12143 -0.12442 0.02652 -0.13694 R6 R7 R8 R9 R10 1 -0.00229 0.16308 -0.02637 0.00496 0.00400 R11 R12 R13 R14 R15 1 -0.13202 -0.35356 -0.18633 -0.09151 -0.19170 R16 R17 R18 R19 R20 1 0.00914 -0.06880 -0.00164 -0.00773 0.16706 R21 R22 R23 R24 R25 1 0.37849 0.03875 0.21402 -0.02390 0.01804 R26 R27 R28 R29 R30 1 0.23828 0.00002 0.12119 -0.12543 0.00461 R31 R32 R33 A1 A2 1 0.00486 -0.00132 -0.00601 -0.02638 0.01916 A3 A4 A5 A6 A7 1 0.00731 -0.01893 -0.02763 0.01731 0.03063 A8 A9 A10 A11 A12 1 0.01795 -0.02712 -0.02490 0.02038 0.00441 A13 A14 A15 A16 A17 1 -0.01343 -0.02900 0.01340 0.03273 0.01592 A18 D1 D2 D3 D4 1 -0.02736 0.17656 -0.11364 0.17924 -0.11097 D5 D6 D7 D8 D9 1 -0.12435 0.18505 -0.12584 0.18356 0.18101 D10 D11 D12 D13 D14 1 -0.10687 0.17881 -0.10908 -0.11744 0.19538 D15 D16 1 -0.11401 0.19880 RFO step: Lambda0=3.039935245D-04 Lambda=-2.72778012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.02488133 RMS(Int)= 0.00094407 Iteration 2 RMS(Cart)= 0.00076322 RMS(Int)= 0.00067529 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00067529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 0.00015 0.00000 -0.00038 -0.00038 2.03189 R2 2.61808 -0.01319 0.00000 -0.00299 -0.00321 2.61487 R3 2.60956 -0.00742 0.00000 -0.00637 -0.00658 2.60298 R4 5.25848 0.00999 0.00000 0.05112 0.05124 5.30971 R5 5.19173 -0.00189 0.00000 -0.01808 -0.01808 5.17365 R6 5.07759 0.00202 0.00000 0.03085 0.03126 5.10884 R7 5.19571 -0.00261 0.00000 -0.01085 -0.01089 5.18482 R8 5.06087 0.00150 0.00000 0.03064 0.03098 5.09185 R9 2.02626 -0.00095 0.00000 0.00052 0.00060 2.02687 R10 2.02630 -0.00288 0.00000 -0.00177 -0.00168 2.02462 R11 5.04750 0.00071 0.00000 0.00506 0.00486 5.05236 R12 4.26955 -0.00421 0.00000 -0.08479 -0.08460 4.18495 R13 4.86760 0.00252 0.00000 -0.01927 -0.01954 4.84806 R14 4.73768 -0.00268 0.00000 -0.03236 -0.03255 4.70513 R15 4.92197 0.00161 0.00000 -0.02647 -0.02662 4.89535 R16 4.74135 0.00586 0.00000 0.07336 0.07395 4.81530 R17 4.54948 -0.00033 0.00000 -0.00661 -0.00698 4.54250 R18 2.02367 -0.00508 0.00000 -0.00328 -0.00320 2.02047 R19 2.02680 -0.00006 0.00000 0.00065 0.00070 2.02750 R20 5.14133 -0.00272 0.00000 -0.00664 -0.00694 5.13439 R21 4.16859 -0.00373 0.00000 -0.03808 -0.03801 4.13058 R22 4.43502 0.00607 0.00000 0.04224 0.04204 4.47706 R23 4.75816 0.00208 0.00000 0.00848 0.00835 4.76651 R24 4.82905 0.00357 0.00000 0.05384 0.05449 4.88355 R25 4.24852 0.00975 0.00000 0.07017 0.06976 4.31828 R26 4.87879 -0.00062 0.00000 -0.01144 -0.01154 4.86725 R27 2.03259 0.00029 0.00000 -0.00021 -0.00021 2.03238 R28 2.61698 -0.01451 0.00000 -0.00364 -0.00372 2.61326 R29 2.60853 -0.00835 0.00000 -0.00687 -0.00697 2.60156 R30 2.02600 -0.00133 0.00000 0.00042 0.00056 2.02655 R31 2.02798 -0.00119 0.00000 -0.00087 -0.00085 2.02713 R32 2.02514 -0.00370 0.00000 -0.00244 -0.00242 2.02272 R33 2.02590 -0.00128 0.00000 0.00022 0.00028 2.02618 A1 2.06478 0.00219 0.00000 0.00611 0.00597 2.07075 A2 2.06688 0.00242 0.00000 0.00667 0.00653 2.07342 A3 2.15054 -0.00488 0.00000 -0.01483 -0.01565 2.13490 A4 2.12223 0.00044 0.00000 -0.00067 -0.00220 2.12003 A5 2.10174 -0.00154 0.00000 -0.00953 -0.01152 2.09022 A6 2.05318 -0.00012 0.00000 -0.00077 -0.00227 2.05091 A7 2.10780 -0.00084 0.00000 -0.00613 -0.00775 2.10005 A8 2.12195 0.00007 0.00000 0.00007 -0.00098 2.12097 A9 2.05056 -0.00017 0.00000 -0.00046 -0.00148 2.04908 A10 2.06340 0.00141 0.00000 0.00518 0.00501 2.06841 A11 2.06562 0.00168 0.00000 0.00578 0.00562 2.07124 A12 2.15313 -0.00337 0.00000 -0.01311 -0.01389 2.13924 A13 2.12166 -0.00035 0.00000 -0.00102 -0.00262 2.11904 A14 2.10431 -0.00039 0.00000 -0.00803 -0.00991 2.09441 A15 2.05116 -0.00049 0.00000 -0.00198 -0.00356 2.04760 A16 2.10910 -0.00033 0.00000 -0.00543 -0.00682 2.10228 A17 2.12168 0.00014 0.00000 -0.00027 -0.00140 2.12028 A18 2.04962 -0.00075 0.00000 -0.00064 -0.00174 2.04788 D1 0.06938 0.00632 0.00000 0.06324 0.06307 0.13245 D2 3.09041 -0.00580 0.00000 -0.04607 -0.04588 3.04453 D3 -3.12054 -0.00030 0.00000 0.01265 0.01275 -3.10779 D4 -0.09951 -0.01241 0.00000 -0.09666 -0.09620 -0.19570 D5 -3.10302 0.00602 0.00000 0.04264 0.04253 -3.06049 D6 -0.04496 -0.00767 0.00000 -0.05170 -0.05156 -0.09652 D7 0.08696 0.01265 0.00000 0.09331 0.09293 0.17989 D8 -3.13817 -0.00105 0.00000 -0.00103 -0.00115 -3.13932 D9 0.06810 0.00603 0.00000 0.06235 0.06225 0.13035 D10 3.08874 -0.00622 0.00000 -0.04750 -0.04733 3.04141 D11 -3.12320 -0.00073 0.00000 0.01090 0.01110 -3.11210 D12 -0.10257 -0.01298 0.00000 -0.09896 -0.09847 -0.20104 D13 -3.10359 0.00589 0.00000 0.04224 0.04220 -3.06139 D14 -0.04406 -0.00797 0.00000 -0.05131 -0.05118 -0.09523 D15 0.08778 0.01267 0.00000 0.09377 0.09344 0.18121 D16 -3.13588 -0.00119 0.00000 0.00022 0.00006 -3.13581 Item Value Threshold Converged? Maximum Force 0.014512 0.000450 NO RMS Force 0.005412 0.000300 NO Maximum Displacement 0.067969 0.001800 NO RMS Displacement 0.025111 0.001200 NO Predicted change in Energy=-9.788381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109998 0.628040 -0.944339 2 1 0 0.002800 1.553845 -0.409283 3 6 0 -1.381113 0.105435 -1.105138 4 1 0 -2.254194 0.657816 -0.817016 5 1 0 -1.524823 -0.766961 -1.710226 6 6 0 1.020793 -0.049456 -1.343902 7 1 0 0.938287 -0.932625 -1.940868 8 1 0 2.000580 0.367095 -1.211135 9 6 0 -0.223870 -1.969260 0.121456 10 1 0 -0.415422 -2.838665 -0.481968 11 6 0 -1.301907 -1.268232 0.630125 12 1 0 -2.304091 -1.637912 0.535154 13 1 0 -1.139899 -0.453702 1.309095 14 6 0 1.074907 -1.534063 0.259461 15 1 0 1.306984 -0.717235 0.911108 16 1 0 1.897562 -2.089030 -0.146591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075232 0.000000 3 C 1.383728 2.120688 0.000000 4 H 2.148179 2.462344 1.072572 0.000000 5 H 2.129399 3.067935 1.071382 1.832974 0.000000 6 C 1.377440 2.116695 2.418709 3.391664 2.670051 7 H 2.127827 3.066500 2.675001 3.739583 2.479426 8 H 2.143319 2.458143 3.393457 4.282868 3.736796 9 C 2.809778 3.570061 2.673593 3.450286 2.548148 10 H 3.510714 4.412974 3.160478 3.964683 2.651668 11 C 2.737778 3.278223 2.214581 2.590507 2.403790 12 H 3.483888 4.049817 2.565483 2.664811 2.531313 13 H 2.703483 2.879032 2.489847 2.645274 3.059836 14 C 2.743687 3.336436 3.253016 4.128686 3.350628 15 H 2.694492 2.932939 3.459465 4.190366 3.859145 16 H 3.471191 4.114568 4.060073 5.023117 3.988175 6 7 8 9 10 6 C 0.000000 7 H 1.069187 0.000000 8 H 1.072905 1.830368 0.000000 9 C 2.717003 2.584261 3.490349 0.000000 10 H 3.253510 2.755705 4.079908 1.075489 0.000000 11 C 3.282854 3.426530 4.119582 1.382877 2.118695 12 H 4.136290 4.140185 5.059622 2.146685 2.458335 13 H 3.445344 3.887221 4.109486 2.132255 3.069336 14 C 2.185808 2.285135 2.575640 1.376687 2.114896 15 H 2.369157 2.883765 2.482088 2.129468 3.067215 16 H 2.522328 2.340280 2.678883 2.141651 2.454450 11 12 13 14 15 11 C 0.000000 12 H 1.072406 0.000000 13 H 1.072710 1.832125 0.000000 14 C 2.420187 3.391817 2.678484 0.000000 15 H 2.681206 3.745511 2.493006 1.070379 0.000000 16 H 3.393169 4.280440 3.744260 1.072206 1.830117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380422 -0.135843 0.307133 2 1 0 -1.825536 -0.215932 1.282625 3 6 0 -0.933908 -1.288398 -0.314916 4 1 0 -1.129766 -2.259009 0.097349 5 1 0 -0.569858 -1.242574 -1.321508 6 6 0 -1.172754 1.116870 -0.226651 7 1 0 -0.800995 1.224104 -1.223375 8 1 0 -1.522854 2.002375 0.267753 9 6 0 1.347342 0.105859 -0.321941 10 1 0 1.714420 0.104010 -1.332845 11 6 0 1.179432 -1.106597 0.321569 12 1 0 1.515872 -2.024566 -0.119109 13 1 0 0.903466 -1.130101 1.357907 14 6 0 0.955449 1.301695 0.236326 15 1 0 0.655137 1.348676 1.262638 16 1 0 1.089285 2.231503 -0.280559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5439590 3.8446346 2.4084276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9357765036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.600458857 A.U. after 12 cycles Convg = 0.5661D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003944802 0.014595794 -0.026086998 2 1 -0.000004435 -0.000426297 0.000995932 3 6 0.009125331 -0.012588125 0.023496749 4 1 -0.000167390 0.001079412 -0.003173945 5 1 -0.003550702 0.008698513 -0.009365852 6 6 -0.005805870 -0.014785807 0.018654419 7 1 0.001755481 0.010638033 -0.015679751 8 1 -0.000436727 0.000924824 -0.003181074 9 6 0.001471755 -0.019260571 0.031907910 10 1 -0.000201110 0.000395891 -0.000887534 11 6 0.007063385 0.013407884 -0.025262362 12 1 0.000402002 -0.001772460 0.003243534 13 1 -0.001831371 -0.006228712 0.005775817 14 6 -0.006876871 0.017122134 -0.015788549 15 1 0.002487905 -0.009230906 0.010688869 16 1 0.000513420 -0.002569606 0.004662836 ------------------------------------------------------------------- Cartesian Forces: Max 0.031907910 RMS 0.011216053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009987826 RMS 0.003934207 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03832 0.00702 0.01134 0.01219 0.01383 Eigenvalues --- 0.01550 0.01925 0.02118 0.02256 0.02273 Eigenvalues --- 0.02385 0.02735 0.03001 0.03124 0.03264 Eigenvalues --- 0.03362 0.07149 0.09749 0.10558 0.10730 Eigenvalues --- 0.11884 0.12260 0.12301 0.12461 0.15239 Eigenvalues --- 0.15490 0.16765 0.17742 0.27912 0.36456 Eigenvalues --- 0.36917 0.37576 0.38029 0.38596 0.38978 Eigenvalues --- 0.39028 0.39565 0.40029 0.40224 0.45730 Eigenvalues --- 0.47999 0.493491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00019 0.12148 -0.12465 0.02809 -0.13898 R6 R7 R8 R9 R10 1 0.00164 0.16341 -0.02294 0.00511 0.00419 R11 R12 R13 R14 R15 1 -0.13269 -0.35967 -0.18870 -0.09407 -0.19448 R16 R17 R18 R19 R20 1 0.01735 -0.06988 -0.00144 -0.00693 0.16908 R21 R22 R23 R24 R25 1 0.37402 0.04069 0.21246 -0.01890 0.02256 R26 R27 R28 R29 R30 1 0.23488 0.00002 0.12157 -0.12576 0.00482 R31 R32 R33 A1 A2 1 0.00480 -0.00108 -0.00533 -0.02619 0.01928 A3 A4 A5 A6 A7 1 0.00684 -0.02799 -0.03731 0.00783 0.03936 A8 A9 A10 A11 A12 1 0.02516 -0.01955 -0.02485 0.02035 0.00404 A13 A14 A15 A16 A17 1 -0.02265 -0.03826 0.00390 0.04086 0.02354 A18 D1 D2 D3 D4 1 -0.01953 0.17867 -0.11548 0.17897 -0.11517 D5 D6 D7 D8 D9 1 -0.12076 0.17979 -0.11859 0.18196 0.18314 D10 D11 D12 D13 D14 1 -0.10890 0.17877 -0.11327 -0.11403 0.19019 D15 D16 1 -0.10716 0.19706 RFO step: Lambda0=3.636955734D-05 Lambda=-2.01809708D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.02352832 RMS(Int)= 0.00084496 Iteration 2 RMS(Cart)= 0.00064221 RMS(Int)= 0.00060212 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00060212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03189 0.00013 0.00000 -0.00023 -0.00023 2.03167 R2 2.61487 -0.00721 0.00000 -0.00062 -0.00067 2.61420 R3 2.60298 -0.00391 0.00000 0.00014 0.00005 2.60303 R4 5.30971 0.00699 0.00000 0.03933 0.03932 5.34903 R5 5.17365 -0.00141 0.00000 -0.01796 -0.01805 5.15560 R6 5.10884 0.00244 0.00000 0.03606 0.03630 5.14514 R7 5.18482 -0.00186 0.00000 -0.01933 -0.01940 5.16541 R8 5.09185 0.00200 0.00000 0.03605 0.03629 5.12814 R9 2.02687 -0.00029 0.00000 0.00117 0.00114 2.02800 R10 2.02462 -0.00166 0.00000 -0.00057 -0.00048 2.02414 R11 5.05236 0.00068 0.00000 0.00636 0.00607 5.05843 R12 4.18495 -0.00456 0.00000 -0.07824 -0.07805 4.10690 R13 4.84806 0.00095 0.00000 -0.02488 -0.02492 4.82314 R14 4.70513 -0.00253 0.00000 -0.03281 -0.03298 4.67214 R15 4.89535 0.00025 0.00000 -0.03236 -0.03231 4.86304 R16 4.81530 0.00595 0.00000 0.08497 0.08536 4.90066 R17 4.54250 -0.00051 0.00000 -0.00517 -0.00550 4.53700 R18 2.02047 -0.00289 0.00000 -0.00102 -0.00095 2.01952 R19 2.02750 0.00005 0.00000 0.00084 0.00085 2.02834 R20 5.13439 -0.00191 0.00000 -0.01407 -0.01445 5.11994 R21 4.13058 -0.00354 0.00000 -0.05250 -0.05233 4.07825 R22 4.47706 0.00448 0.00000 0.03611 0.03601 4.51307 R23 4.76651 0.00132 0.00000 -0.00338 -0.00340 4.76311 R24 4.88355 0.00401 0.00000 0.06495 0.06551 4.94906 R25 4.31828 0.00740 0.00000 0.06636 0.06600 4.38428 R26 4.86725 -0.00089 0.00000 -0.02555 -0.02556 4.84169 R27 2.03238 0.00021 0.00000 -0.00015 -0.00015 2.03223 R28 2.61326 -0.00810 0.00000 -0.00105 -0.00100 2.61226 R29 2.60156 -0.00454 0.00000 -0.00005 -0.00008 2.60149 R30 2.02655 -0.00054 0.00000 0.00115 0.00117 2.02772 R31 2.02713 -0.00060 0.00000 -0.00018 -0.00014 2.02699 R32 2.02272 -0.00205 0.00000 -0.00066 -0.00066 2.02206 R33 2.02618 -0.00071 0.00000 0.00071 0.00072 2.02690 A1 2.07075 0.00139 0.00000 0.00324 0.00306 2.07381 A2 2.07342 0.00151 0.00000 0.00284 0.00264 2.07606 A3 2.13490 -0.00334 0.00000 -0.01048 -0.01128 2.12361 A4 2.12003 -0.00002 0.00000 -0.00533 -0.00643 2.11361 A5 2.09022 -0.00124 0.00000 -0.00578 -0.00726 2.08296 A6 2.05091 -0.00060 0.00000 -0.00711 -0.00829 2.04262 A7 2.10005 -0.00089 0.00000 -0.00576 -0.00743 2.09262 A8 2.12097 -0.00014 0.00000 -0.00390 -0.00507 2.11589 A9 2.04908 -0.00055 0.00000 -0.00493 -0.00614 2.04295 A10 2.06841 0.00089 0.00000 0.00264 0.00244 2.07085 A11 2.07124 0.00103 0.00000 0.00218 0.00197 2.07322 A12 2.13924 -0.00237 0.00000 -0.00932 -0.01009 2.12915 A13 2.11904 -0.00058 0.00000 -0.00580 -0.00700 2.11204 A14 2.09441 -0.00048 0.00000 -0.00522 -0.00660 2.08780 A15 2.04760 -0.00083 0.00000 -0.00739 -0.00863 2.03897 A16 2.10228 -0.00051 0.00000 -0.00555 -0.00702 2.09526 A17 2.12028 -0.00011 0.00000 -0.00422 -0.00551 2.11477 A18 2.04788 -0.00096 0.00000 -0.00467 -0.00600 2.04188 D1 0.13245 0.00521 0.00000 0.05435 0.05410 0.18655 D2 3.04453 -0.00444 0.00000 -0.04017 -0.04000 3.00453 D3 -3.10779 0.00010 0.00000 0.00204 0.00190 -3.10590 D4 -0.19570 -0.00956 0.00000 -0.09247 -0.09220 -0.28791 D5 -3.06049 0.00472 0.00000 0.04344 0.04320 -3.01730 D6 -0.09652 -0.00599 0.00000 -0.05518 -0.05500 -0.15152 D7 0.17989 0.00985 0.00000 0.09580 0.09544 0.27534 D8 -3.13932 -0.00086 0.00000 -0.00282 -0.00275 3.14111 D9 0.13035 0.00504 0.00000 0.05403 0.05382 0.18418 D10 3.04141 -0.00479 0.00000 -0.04140 -0.04123 3.00018 D11 -3.11210 -0.00016 0.00000 0.00158 0.00149 -3.11061 D12 -0.20104 -0.00999 0.00000 -0.09385 -0.09356 -0.29460 D13 -3.06139 0.00465 0.00000 0.04333 0.04312 -3.01827 D14 -0.09523 -0.00619 0.00000 -0.05570 -0.05550 -0.15074 D15 0.18121 0.00986 0.00000 0.09583 0.09550 0.27671 D16 -3.13581 -0.00097 0.00000 -0.00320 -0.00312 -3.13894 Item Value Threshold Converged? Maximum Force 0.009988 0.000450 NO RMS Force 0.003934 0.000300 NO Maximum Displacement 0.071078 0.001800 NO RMS Displacement 0.023648 0.001200 NO Predicted change in Energy=-7.567362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107238 0.633318 -0.951600 2 1 0 0.017101 1.552527 -0.408036 3 6 0 -1.378219 0.103309 -1.083596 4 1 0 -2.246606 0.669966 -0.807002 5 1 0 -1.531346 -0.739404 -1.726796 6 6 0 1.012726 -0.067442 -1.341507 7 1 0 0.912877 -0.919723 -1.978481 8 1 0 1.995594 0.350861 -1.236256 9 6 0 -0.216775 -1.978635 0.133718 10 1 0 -0.397361 -2.851792 -0.467523 11 6 0 -1.301211 -1.262587 0.605056 12 1 0 -2.297863 -1.652006 0.524929 13 1 0 -1.146723 -0.469373 1.310390 14 6 0 1.073357 -1.514723 0.258234 15 1 0 1.293261 -0.718951 0.938931 16 1 0 1.905022 -2.080254 -0.114529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075112 0.000000 3 C 1.383375 2.122152 0.000000 4 H 2.144563 2.462206 1.073173 0.000000 5 H 2.124472 3.064272 1.071130 1.828644 0.000000 6 C 1.377465 2.118238 2.410869 3.384185 2.659376 7 H 2.122983 3.062798 2.663932 3.725830 2.463755 8 H 2.140727 2.458532 3.386325 4.275786 3.724059 9 C 2.830584 3.580125 2.676807 3.467024 2.593319 10 H 3.530509 4.424177 3.173996 3.992209 2.708113 11 C 2.728224 3.269429 2.173280 2.573410 2.400879 12 H 3.493090 4.061835 2.552298 2.677352 2.547676 13 H 2.722692 2.897508 2.472392 2.644085 3.073329 14 C 2.733419 3.311739 3.229359 4.114577 3.365404 15 H 2.713694 2.933005 3.450149 4.184260 3.883932 16 H 3.480423 4.104569 4.060382 5.027847 4.025657 6 7 8 9 10 6 C 0.000000 7 H 1.068686 0.000000 8 H 1.073352 1.826898 0.000000 9 C 2.709357 2.618929 3.492556 0.000000 10 H 3.241110 2.780756 4.071138 1.075409 0.000000 11 C 3.251428 3.419709 4.106405 1.382349 2.119657 12 H 4.117574 4.136683 5.054405 2.142583 2.456900 13 H 3.443446 3.906589 4.127025 2.127730 3.065687 14 C 2.158117 2.320059 2.562113 1.376647 2.116007 15 H 2.388213 2.948948 2.523729 2.124942 3.063548 16 H 2.520531 2.409460 2.678954 2.138685 2.453740 11 12 13 14 15 11 C 0.000000 12 H 1.073025 0.000000 13 H 1.072637 1.827757 0.000000 14 C 2.412971 3.384537 2.669933 0.000000 15 H 2.671759 3.733385 2.480684 1.070028 0.000000 16 H 3.386195 4.272768 3.733427 1.072588 1.826794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392179 -0.099126 0.304183 2 1 0 -1.829772 -0.156296 1.284545 3 6 0 -0.951715 -1.263830 -0.298464 4 1 0 -1.190359 -2.225636 0.113459 5 1 0 -0.632088 -1.237629 -1.320457 6 6 0 -1.128062 1.139791 -0.236867 7 1 0 -0.800729 1.219369 -1.251071 8 1 0 -1.473672 2.038979 0.236526 9 6 0 1.363772 0.079110 -0.316442 10 1 0 1.734371 0.079079 -1.325977 11 6 0 1.132169 -1.133957 0.304618 12 1 0 1.469925 -2.053066 -0.134178 13 1 0 0.888703 -1.156942 1.349007 14 6 0 0.971219 1.272916 0.245594 15 1 0 0.706844 1.316147 1.281546 16 1 0 1.155556 2.206571 -0.249134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5703604 3.8686346 2.4219240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3499461970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.607940764 A.U. after 12 cycles Convg = 0.7700D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002604335 0.011407728 -0.019673811 2 1 0.000006286 -0.000339113 0.000812253 3 6 0.006018475 -0.010650702 0.018443032 4 1 -0.000191031 0.000299019 -0.001993191 5 1 -0.003517445 0.006850709 -0.007435460 6 6 -0.003800563 -0.011175647 0.014701943 7 1 0.002012005 0.007706608 -0.012392470 8 1 -0.000318430 0.000277713 -0.002197643 9 6 0.001527997 -0.015242008 0.024442636 10 1 -0.000153605 0.000323560 -0.000728235 11 6 0.004465481 0.011414491 -0.019368910 12 1 0.000220664 -0.000825943 0.002134762 13 1 -0.001973166 -0.004698655 0.004413735 14 6 -0.004806810 0.012934976 -0.012689042 15 1 0.002561187 -0.006707398 0.008223668 16 1 0.000553291 -0.001575339 0.003306732 ------------------------------------------------------------------- Cartesian Forces: Max 0.024442636 RMS 0.008665023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007424156 RMS 0.002845193 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03820 0.00729 0.01134 0.01218 0.01386 Eigenvalues --- 0.01563 0.01925 0.02114 0.02245 0.02268 Eigenvalues --- 0.02427 0.02732 0.02991 0.03171 0.03253 Eigenvalues --- 0.03361 0.07165 0.09706 0.10426 0.10601 Eigenvalues --- 0.11839 0.12175 0.12218 0.12409 0.15190 Eigenvalues --- 0.15438 0.16754 0.17737 0.27867 0.36422 Eigenvalues --- 0.36843 0.37540 0.37973 0.38565 0.38937 Eigenvalues --- 0.39027 0.39537 0.39968 0.40204 0.45708 Eigenvalues --- 0.47933 0.494131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00018 0.12118 -0.12521 0.02847 -0.14066 R6 R7 R8 R9 R10 1 0.00320 0.16433 -0.02078 0.00491 0.00441 R11 R12 R13 R14 R15 1 -0.13396 -0.36325 -0.18987 -0.09551 -0.19586 R16 R17 R18 R19 R20 1 0.02158 -0.07106 -0.00140 -0.00607 0.17147 R21 R22 R23 R24 R25 1 0.37163 0.04150 0.21082 -0.01637 0.02510 R26 R27 R28 R29 R30 1 0.23231 0.00001 0.12164 -0.12639 0.00468 R31 R32 R33 A1 A2 1 0.00469 -0.00092 -0.00460 -0.02587 0.01948 A3 A4 A5 A6 A7 1 0.00613 -0.03578 -0.04635 -0.00041 0.04802 A8 A9 A10 A11 A12 1 0.03270 -0.01115 -0.02467 0.02039 0.00340 A13 A14 A15 A16 A17 1 -0.03069 -0.04678 -0.00446 0.04905 0.03161 A18 D1 D2 D3 D4 1 -0.01078 0.17854 -0.11623 0.17810 -0.11667 D5 D6 D7 D8 D9 1 -0.11856 0.17583 -0.11431 0.18008 0.18303 D10 D11 D12 D13 D14 1 -0.10957 0.17804 -0.11456 -0.11183 0.18636 D15 D16 1 -0.10302 0.19517 RFO step: Lambda0=1.972329717D-06 Lambda=-1.39078184D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.02206185 RMS(Int)= 0.00075541 Iteration 2 RMS(Cart)= 0.00055500 RMS(Int)= 0.00052977 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00052977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03167 0.00012 0.00000 -0.00003 -0.00003 2.03164 R2 2.61420 -0.00382 0.00000 0.00087 0.00090 2.61510 R3 2.60303 -0.00192 0.00000 0.00343 0.00340 2.60643 R4 5.34903 0.00472 0.00000 0.03194 0.03187 5.38090 R5 5.15560 -0.00108 0.00000 -0.02000 -0.02016 5.13544 R6 5.14514 0.00226 0.00000 0.03591 0.03609 5.18124 R7 5.16541 -0.00137 0.00000 -0.02396 -0.02403 5.14138 R8 5.12814 0.00201 0.00000 0.03737 0.03753 5.16567 R9 2.02800 0.00008 0.00000 0.00152 0.00144 2.02945 R10 2.02414 -0.00090 0.00000 0.00037 0.00047 2.02461 R11 5.05843 0.00055 0.00000 0.00559 0.00524 5.06367 R12 4.10690 -0.00407 0.00000 -0.07535 -0.07515 4.03175 R13 4.82314 0.00002 0.00000 -0.03399 -0.03392 4.78922 R14 4.67214 -0.00214 0.00000 -0.03395 -0.03411 4.63803 R15 4.86304 -0.00052 0.00000 -0.04280 -0.04266 4.82038 R16 4.90066 0.00529 0.00000 0.09205 0.09238 4.99304 R17 4.53700 -0.00046 0.00000 -0.00286 -0.00318 4.53382 R18 2.01952 -0.00138 0.00000 0.00092 0.00100 2.02052 R19 2.02834 0.00018 0.00000 0.00115 0.00114 2.02948 R20 5.11994 -0.00133 0.00000 -0.01668 -0.01706 5.10288 R21 4.07825 -0.00310 0.00000 -0.06019 -0.05997 4.01828 R22 4.51307 0.00303 0.00000 0.02627 0.02623 4.53929 R23 4.76311 0.00067 0.00000 -0.01363 -0.01360 4.74952 R24 4.94906 0.00385 0.00000 0.07330 0.07380 5.02286 R25 4.38428 0.00526 0.00000 0.05873 0.05836 4.44264 R26 4.84169 -0.00104 0.00000 -0.03695 -0.03694 4.80475 R27 2.03223 0.00017 0.00000 -0.00005 -0.00005 2.03218 R28 2.61226 -0.00436 0.00000 0.00083 0.00093 2.61319 R29 2.60149 -0.00233 0.00000 0.00348 0.00349 2.60497 R30 2.02772 -0.00008 0.00000 0.00156 0.00152 2.02924 R31 2.02699 -0.00027 0.00000 0.00034 0.00038 2.02737 R32 2.02206 -0.00089 0.00000 0.00091 0.00089 2.02295 R33 2.02690 -0.00024 0.00000 0.00129 0.00127 2.02817 A1 2.07381 0.00077 0.00000 0.00075 0.00052 2.07432 A2 2.07606 0.00086 0.00000 -0.00001 -0.00026 2.07581 A3 2.12361 -0.00215 0.00000 -0.00777 -0.00860 2.11502 A4 2.11361 -0.00018 0.00000 -0.00739 -0.00816 2.10544 A5 2.08296 -0.00093 0.00000 -0.00350 -0.00464 2.07833 A6 2.04262 -0.00084 0.00000 -0.01162 -0.01253 2.03009 A7 2.09262 -0.00074 0.00000 -0.00501 -0.00652 2.08610 A8 2.11589 -0.00027 0.00000 -0.00693 -0.00801 2.10789 A9 2.04295 -0.00082 0.00000 -0.01002 -0.01118 2.03177 A10 2.07085 0.00048 0.00000 0.00061 0.00037 2.07122 A11 2.07322 0.00057 0.00000 -0.00027 -0.00052 2.07270 A12 2.12915 -0.00158 0.00000 -0.00739 -0.00818 2.12096 A13 2.11204 -0.00055 0.00000 -0.00777 -0.00864 2.10340 A14 2.08780 -0.00047 0.00000 -0.00375 -0.00480 2.08300 A15 2.03897 -0.00098 0.00000 -0.01129 -0.01226 2.02671 A16 2.09526 -0.00048 0.00000 -0.00517 -0.00650 2.08876 A17 2.11477 -0.00025 0.00000 -0.00718 -0.00838 2.10639 A18 2.04188 -0.00110 0.00000 -0.00970 -0.01100 2.03088 D1 0.18655 0.00391 0.00000 0.04598 0.04572 0.23226 D2 3.00453 -0.00325 0.00000 -0.03649 -0.03633 2.96820 D3 -3.10590 0.00001 0.00000 -0.00832 -0.00854 -3.11444 D4 -0.28791 -0.00715 0.00000 -0.09079 -0.09059 -0.37850 D5 -3.01730 0.00345 0.00000 0.04120 0.04092 -2.97637 D6 -0.15152 -0.00444 0.00000 -0.05377 -0.05355 -0.20507 D7 0.27534 0.00736 0.00000 0.09550 0.09517 0.37050 D8 3.14111 -0.00053 0.00000 0.00054 0.00069 -3.14138 D9 0.18418 0.00381 0.00000 0.04610 0.04587 0.23005 D10 3.00018 -0.00349 0.00000 -0.03719 -0.03702 2.96316 D11 -3.11061 -0.00012 0.00000 -0.00774 -0.00793 -3.11853 D12 -0.29460 -0.00742 0.00000 -0.09102 -0.09081 -0.38542 D13 -3.01827 0.00342 0.00000 0.04158 0.04131 -2.97696 D14 -0.15074 -0.00457 0.00000 -0.05452 -0.05427 -0.20500 D15 0.27671 0.00737 0.00000 0.09541 0.09508 0.37179 D16 -3.13894 -0.00063 0.00000 -0.00069 -0.00050 -3.13944 Item Value Threshold Converged? Maximum Force 0.007424 0.000450 NO RMS Force 0.002845 0.000300 NO Maximum Displacement 0.068974 0.001800 NO RMS Displacement 0.022143 0.001200 NO Predicted change in Energy=-5.519127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105316 0.635381 -0.960259 2 1 0 0.030095 1.546738 -0.406247 3 6 0 -1.377079 0.099772 -1.064119 4 1 0 -2.238906 0.679262 -0.790651 5 1 0 -1.546359 -0.712122 -1.742366 6 6 0 1.006980 -0.087341 -1.338195 7 1 0 0.897297 -0.907798 -2.014980 8 1 0 1.990980 0.334726 -1.254616 9 6 0 -0.209694 -1.985516 0.147880 10 1 0 -0.379916 -2.862169 -0.451247 11 6 0 -1.301481 -1.255985 0.581506 12 1 0 -2.292578 -1.663040 0.509814 13 1 0 -1.160476 -0.481612 1.310509 14 6 0 1.073857 -1.494279 0.254778 15 1 0 1.287736 -0.719723 0.962091 16 1 0 1.911455 -2.071205 -0.087968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075098 0.000000 3 C 1.383851 2.122885 0.000000 4 H 2.140771 2.459399 1.073936 0.000000 5 H 2.122278 3.061515 1.071377 1.822452 0.000000 6 C 1.379263 2.119681 2.407045 3.379832 2.659558 7 H 2.121102 3.060198 2.663103 3.722031 2.466589 8 H 2.138106 2.456375 3.381614 4.269181 3.721097 9 C 2.847449 3.583486 2.679581 3.478446 2.642203 10 H 3.545047 4.428160 3.184814 4.014072 2.765914 11 C 2.717557 3.256379 2.133512 2.550836 2.399195 12 H 3.496851 4.066528 2.534346 2.679639 2.556052 13 H 2.741792 2.911857 2.454340 2.631637 3.085788 14 C 2.720702 3.282405 3.207425 4.097756 3.386132 15 H 2.733556 2.931016 3.446496 4.179290 3.917428 16 H 3.486240 4.090273 4.059615 5.028353 4.067016 6 7 8 9 10 6 C 0.000000 7 H 1.069214 0.000000 8 H 1.073956 1.821583 0.000000 9 C 2.700330 2.657982 3.491917 0.000000 10 H 3.226426 2.810000 4.060380 1.075384 0.000000 11 C 3.221796 3.420175 4.091699 1.382840 2.120304 12 H 4.096955 4.137665 5.045111 2.138549 2.453533 13 H 3.445134 3.933821 4.144629 2.125422 3.062697 14 C 2.126384 2.350944 2.542566 1.378493 2.117322 15 H 2.402091 3.008449 2.553469 2.123079 3.060827 16 H 2.513336 2.468889 2.675050 2.135940 2.451118 11 12 13 14 15 11 C 0.000000 12 H 1.073828 0.000000 13 H 1.072838 1.821686 0.000000 14 C 2.409516 3.380297 2.670638 0.000000 15 H 2.671416 3.730020 2.484317 1.070501 0.000000 16 H 3.381677 4.265892 3.730859 1.073261 1.821580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400613 -0.067283 0.300039 2 1 0 -1.826366 -0.103827 1.286566 3 6 0 -0.964843 -1.244148 -0.283175 4 1 0 -1.236094 -2.195344 0.135141 5 1 0 -0.690438 -1.241607 -1.318812 6 6 0 -1.085506 1.159580 -0.245746 7 1 0 -0.806135 1.221894 -1.275934 8 1 0 -1.427025 2.068865 0.212455 9 6 0 1.378126 0.055838 -0.309400 10 1 0 1.751143 0.057994 -1.318015 11 6 0 1.088830 -1.157078 0.288419 12 1 0 1.425384 -2.076441 -0.152728 13 1 0 0.875736 -1.187691 1.339435 14 6 0 0.979628 1.249699 0.252862 15 1 0 0.750320 1.293106 1.297614 16 1 0 1.209739 2.183406 -0.223719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855315 3.9002651 2.4348490 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7105505496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.613396620 A.U. after 12 cycles Convg = 0.8051D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001708847 0.008054817 -0.013746163 2 1 -0.000000582 -0.000205565 0.000569121 3 6 0.003755432 -0.008119836 0.013301470 4 1 -0.000145815 -0.000187565 -0.001020488 5 1 -0.002997404 0.004991552 -0.005440924 6 6 -0.002247928 -0.007879250 0.010925176 7 1 0.001884103 0.005134623 -0.008936565 8 1 -0.000200933 -0.000134996 -0.001307377 9 6 0.001240772 -0.010972940 0.017467811 10 1 -0.000119985 0.000194590 -0.000512878 11 6 0.002634267 0.008675249 -0.013697305 12 1 0.000111301 -0.000173610 0.001183553 13 1 -0.001726387 -0.003253992 0.003056233 14 6 -0.003209401 0.009093665 -0.009598430 15 1 0.002222135 -0.004432246 0.005704458 16 1 0.000509272 -0.000784498 0.002052308 ------------------------------------------------------------------- Cartesian Forces: Max 0.017467811 RMS 0.006200834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005127685 RMS 0.001942760 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03799 0.00750 0.01134 0.01215 0.01388 Eigenvalues --- 0.01584 0.01917 0.02108 0.02229 0.02262 Eigenvalues --- 0.02461 0.02725 0.02977 0.03186 0.03243 Eigenvalues --- 0.03376 0.07129 0.09650 0.10244 0.10424 Eigenvalues --- 0.11781 0.12067 0.12126 0.12356 0.15122 Eigenvalues --- 0.15363 0.16741 0.17731 0.27809 0.36375 Eigenvalues --- 0.36758 0.37499 0.37889 0.38527 0.38882 Eigenvalues --- 0.39027 0.39506 0.39862 0.40178 0.45678 Eigenvalues --- 0.47847 0.494321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00018 0.12094 -0.12582 0.02823 -0.14228 R6 R7 R8 R9 R10 1 0.00384 0.16548 -0.01900 0.00451 0.00469 R11 R12 R13 R14 R15 1 -0.13563 -0.36578 -0.19049 -0.09648 -0.19659 R16 R17 R18 R19 R20 1 0.02432 -0.07247 -0.00147 -0.00517 0.17400 R21 R22 R23 R24 R25 1 0.37017 0.04179 0.20931 -0.01469 0.02709 R26 R27 R28 R29 R30 1 0.23017 0.00001 0.12178 -0.12707 0.00435 R31 R32 R33 A1 A2 1 0.00455 -0.00078 -0.00384 -0.02557 0.01961 A3 A4 A5 A6 A7 1 0.00547 -0.04251 -0.05434 -0.00774 0.05637 A8 A9 A10 A11 A12 1 0.03991 -0.00283 -0.02452 0.02037 0.00284 A13 A14 A15 A16 A17 1 -0.03772 -0.05414 -0.01193 0.05691 0.03941 A18 D1 D2 D3 D4 1 -0.00204 0.17727 -0.11653 0.17674 -0.11707 D5 D6 D7 D8 D9 1 -0.11704 0.17223 -0.11132 0.17796 0.18178 D10 D11 D12 D13 D14 1 -0.10958 0.17680 -0.11456 -0.11007 0.18286 D15 D16 1 -0.09992 0.19300 RFO step: Lambda0=1.023992621D-07 Lambda=-8.43174809D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.02065043 RMS(Int)= 0.00067047 Iteration 2 RMS(Cart)= 0.00049630 RMS(Int)= 0.00044853 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00044853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03164 0.00012 0.00000 0.00022 0.00022 2.03186 R2 2.61510 -0.00178 0.00000 0.00209 0.00216 2.61726 R3 2.60643 -0.00069 0.00000 0.00552 0.00552 2.61195 R4 5.38090 0.00294 0.00000 0.02629 0.02617 5.40707 R5 5.13544 -0.00078 0.00000 -0.02352 -0.02370 5.11174 R6 5.18124 0.00179 0.00000 0.03131 0.03145 5.21269 R7 5.14138 -0.00093 0.00000 -0.02731 -0.02737 5.11401 R8 5.16567 0.00171 0.00000 0.03472 0.03484 5.20051 R9 2.02945 0.00023 0.00000 0.00154 0.00145 2.03090 R10 2.02461 -0.00040 0.00000 0.00120 0.00129 2.02590 R11 5.06367 0.00039 0.00000 0.00323 0.00286 5.06653 R12 4.03175 -0.00319 0.00000 -0.07472 -0.07450 3.95725 R13 4.78922 -0.00045 0.00000 -0.04439 -0.04427 4.74495 R14 4.63803 -0.00166 0.00000 -0.03705 -0.03718 4.60085 R15 4.82038 -0.00084 0.00000 -0.05501 -0.05486 4.76553 R16 4.99304 0.00418 0.00000 0.09549 0.09579 5.08883 R17 4.53382 -0.00035 0.00000 -0.00140 -0.00172 4.53210 R18 2.02052 -0.00041 0.00000 0.00246 0.00254 2.02306 R19 2.02948 0.00024 0.00000 0.00136 0.00135 2.03084 R20 5.10288 -0.00080 0.00000 -0.01676 -0.01710 5.08578 R21 4.01828 -0.00250 0.00000 -0.06604 -0.06578 3.95250 R22 4.53929 0.00173 0.00000 0.01200 0.01199 4.55128 R23 4.74952 0.00016 0.00000 -0.02491 -0.02485 4.72467 R24 5.02286 0.00326 0.00000 0.07940 0.07985 5.10271 R25 4.44264 0.00330 0.00000 0.04688 0.04651 4.48915 R26 4.80475 -0.00102 0.00000 -0.04813 -0.04811 4.75664 R27 2.03218 0.00015 0.00000 0.00010 0.00010 2.03228 R28 2.61319 -0.00206 0.00000 0.00242 0.00254 2.61573 R29 2.60497 -0.00094 0.00000 0.00578 0.00581 2.61079 R30 2.02924 0.00013 0.00000 0.00161 0.00155 2.03079 R31 2.02737 -0.00006 0.00000 0.00073 0.00077 2.02814 R32 2.02295 -0.00015 0.00000 0.00208 0.00205 2.02500 R33 2.02817 0.00008 0.00000 0.00173 0.00169 2.02986 A1 2.07432 0.00032 0.00000 -0.00166 -0.00192 2.07240 A2 2.07581 0.00039 0.00000 -0.00250 -0.00278 2.07303 A3 2.11502 -0.00122 0.00000 -0.00566 -0.00649 2.10853 A4 2.10544 -0.00021 0.00000 -0.00854 -0.00906 2.09638 A5 2.07833 -0.00062 0.00000 -0.00164 -0.00252 2.07580 A6 2.03009 -0.00083 0.00000 -0.01438 -0.01505 2.01504 A7 2.08610 -0.00054 0.00000 -0.00414 -0.00542 2.08068 A8 2.10789 -0.00027 0.00000 -0.00902 -0.00991 2.09798 A9 2.03177 -0.00085 0.00000 -0.01407 -0.01506 2.01671 A10 2.07122 0.00018 0.00000 -0.00126 -0.00151 2.06971 A11 2.07270 0.00025 0.00000 -0.00219 -0.00246 2.07024 A12 2.12096 -0.00093 0.00000 -0.00628 -0.00709 2.11387 A13 2.10340 -0.00042 0.00000 -0.00860 -0.00920 2.09420 A14 2.08300 -0.00038 0.00000 -0.00264 -0.00342 2.07959 A15 2.02671 -0.00090 0.00000 -0.01355 -0.01428 2.01243 A16 2.08876 -0.00038 0.00000 -0.00468 -0.00577 2.08299 A17 2.10639 -0.00025 0.00000 -0.00902 -0.01001 2.09638 A18 2.03088 -0.00103 0.00000 -0.01385 -0.01499 2.01589 D1 0.23226 0.00262 0.00000 0.03748 0.03724 0.26950 D2 2.96820 -0.00220 0.00000 -0.03434 -0.03421 2.93399 D3 -3.11444 -0.00016 0.00000 -0.01792 -0.01815 -3.13259 D4 -0.37850 -0.00499 0.00000 -0.08974 -0.08959 -0.46810 D5 -2.97637 0.00230 0.00000 0.03848 0.03822 -2.93815 D6 -0.20507 -0.00300 0.00000 -0.04887 -0.04866 -0.25373 D7 0.37050 0.00509 0.00000 0.09383 0.09353 0.46403 D8 -3.14138 -0.00020 0.00000 0.00648 0.00665 -3.13473 D9 0.23005 0.00257 0.00000 0.03795 0.03772 0.26777 D10 2.96316 -0.00235 0.00000 -0.03408 -0.03392 2.92924 D11 -3.11853 -0.00021 0.00000 -0.01662 -0.01684 -3.13537 D12 -0.38542 -0.00513 0.00000 -0.08865 -0.08848 -0.47390 D13 -2.97696 0.00229 0.00000 0.03921 0.03893 -2.93803 D14 -0.20500 -0.00307 0.00000 -0.04939 -0.04911 -0.25412 D15 0.37179 0.00509 0.00000 0.09372 0.09340 0.46519 D16 -3.13944 -0.00028 0.00000 0.00512 0.00536 -3.13408 Item Value Threshold Converged? Maximum Force 0.005128 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.063355 0.001800 NO RMS Displacement 0.020728 0.001200 NO Predicted change in Energy=-3.636107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104445 0.634724 -0.969817 2 1 0 0.040374 1.537480 -0.404007 3 6 0 -1.377160 0.093893 -1.046684 4 1 0 -2.231425 0.683921 -0.769032 5 1 0 -1.567206 -0.686177 -1.757096 6 6 0 1.003355 -0.107614 -1.333339 7 1 0 0.892019 -0.896433 -2.048507 8 1 0 1.987012 0.319601 -1.263874 9 6 0 -0.203285 -1.990552 0.163843 10 1 0 -0.364817 -2.871090 -0.432079 11 6 0 -1.302275 -1.247772 0.559409 12 1 0 -2.288376 -1.669452 0.491176 13 1 0 -1.178499 -0.489427 1.308706 14 6 0 1.075372 -1.474203 0.248411 15 1 0 1.289794 -0.719569 0.978375 16 1 0 1.916158 -2.062240 -0.069552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075212 0.000000 3 C 1.384995 2.122824 0.000000 4 H 2.137002 2.454155 1.074705 0.000000 5 H 2.122324 3.059382 1.072060 1.815111 0.000000 6 C 1.382185 2.120690 2.406165 3.377687 2.668724 7 H 2.121545 3.058367 2.670875 3.726993 2.485340 8 H 2.135407 2.451938 3.378723 4.262958 3.726570 9 C 2.861298 3.581736 2.681094 3.483735 2.692894 10 H 3.556358 4.427240 3.192757 4.029375 2.824049 11 C 2.705018 3.238596 2.094088 2.521807 2.398286 12 H 3.494750 4.063107 2.510918 2.670155 2.557663 13 H 2.758437 2.920170 2.434663 2.608139 3.096602 14 C 2.706219 3.250708 3.186080 4.077694 3.409730 15 H 2.751992 2.926824 3.446045 4.173990 3.955549 16 H 3.488112 4.072887 4.055815 5.023257 4.107940 6 7 8 9 10 6 C 0.000000 7 H 1.070558 0.000000 8 H 1.074672 1.814771 0.000000 9 C 2.691280 2.700237 3.488923 0.000000 10 H 3.212625 2.844599 4.050122 1.075436 0.000000 11 C 3.193491 3.426308 4.074362 1.384186 2.120621 12 H 4.074762 4.142760 5.031448 2.134913 2.448757 13 H 3.447705 3.965296 4.158504 2.124883 3.060184 14 C 2.091574 2.375556 2.517106 1.381569 2.118609 15 H 2.408435 3.058025 2.567814 2.123239 3.058784 16 H 2.500186 2.514801 2.665444 2.133460 2.447143 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073244 1.814563 0.000000 14 C 2.408567 3.378144 2.678422 0.000000 15 H 2.678311 3.734025 2.500911 1.071586 0.000000 16 H 3.378943 4.259906 3.735002 1.074155 1.814731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406540 -0.038241 0.294404 2 1 0 -1.817812 -0.057064 1.287673 3 6 0 -0.974888 -1.226942 -0.270289 4 1 0 -1.270438 -2.166628 0.159400 5 1 0 -0.746077 -1.250764 -1.317376 6 6 0 -1.043853 1.178169 -0.252623 7 1 0 -0.812886 1.233590 -1.296499 8 1 0 -1.379145 2.094776 0.197189 9 6 0 1.391330 0.033362 -0.300426 10 1 0 1.767524 0.036469 -1.307913 11 6 0 1.046612 -1.177871 0.274078 12 1 0 1.378178 -2.097642 -0.171960 13 1 0 0.859895 -1.221314 1.330062 14 6 0 0.983914 1.229822 0.257451 15 1 0 0.786465 1.278435 1.309567 16 1 0 1.254855 2.160345 -0.205720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929869 3.9395267 2.4478390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0628175446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616986685 A.U. after 12 cycles Convg = 0.6778D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001019327 0.004820748 -0.008289986 2 1 -0.000012668 -0.000057963 0.000307279 3 6 0.001969654 -0.005288231 0.008320600 4 1 -0.000075013 -0.000334324 -0.000358059 5 1 -0.002108080 0.003116012 -0.003421377 6 6 -0.000962774 -0.004832702 0.007156132 7 1 0.001419682 0.002900471 -0.005471560 8 1 -0.000109280 -0.000285759 -0.000583041 9 6 0.000791183 -0.006753024 0.010826163 10 1 -0.000090012 0.000048824 -0.000277311 11 6 0.001232935 0.005616995 -0.008370589 12 1 0.000041813 0.000130746 0.000488418 13 1 -0.001200664 -0.001926847 0.001784020 14 6 -0.001803718 0.005549685 -0.006391853 15 1 0.001552233 -0.002452581 0.003308967 16 1 0.000374035 -0.000252050 0.000972199 ------------------------------------------------------------------- Cartesian Forces: Max 0.010826163 RMS 0.003838564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003062510 RMS 0.001163270 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03773 0.00772 0.01134 0.01214 0.01387 Eigenvalues --- 0.01610 0.01904 0.02101 0.02211 0.02256 Eigenvalues --- 0.02485 0.02715 0.02964 0.03161 0.03239 Eigenvalues --- 0.03401 0.07061 0.09583 0.10022 0.10202 Eigenvalues --- 0.11710 0.11952 0.12040 0.12296 0.15035 Eigenvalues --- 0.15266 0.16725 0.17723 0.27741 0.36319 Eigenvalues --- 0.36671 0.37454 0.37776 0.38488 0.38824 Eigenvalues --- 0.39026 0.39477 0.39713 0.40145 0.45638 Eigenvalues --- 0.47749 0.494221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00017 0.12080 -0.12640 0.02780 -0.14392 R6 R7 R8 R9 R10 1 0.00384 0.16665 -0.01739 0.00397 0.00504 R11 R12 R13 R14 R15 1 -0.13761 -0.36778 -0.19077 -0.09715 -0.19693 R16 R17 R18 R19 R20 1 0.02626 -0.07408 -0.00163 -0.00428 0.17648 R21 R22 R23 R24 R25 1 0.36918 0.04167 0.20792 -0.01339 0.02896 R26 R27 R28 R29 R30 1 0.22829 0.00000 0.12204 -0.12769 0.00389 R31 R32 R33 A1 A2 1 0.00438 -0.00061 -0.00306 -0.02528 0.01966 A3 A4 A5 A6 A7 1 0.00487 -0.04820 -0.06132 -0.01424 0.06411 A8 A9 A10 A11 A12 1 0.04645 0.00497 -0.02440 0.02028 0.00235 A13 A14 A15 A16 A17 1 -0.04374 -0.06033 -0.01852 0.06405 0.04652 A18 D1 D2 D3 D4 1 0.00617 0.17540 -0.11671 0.17498 -0.11713 D5 D6 D7 D8 D9 1 -0.11594 0.16875 -0.10895 0.17574 0.17995 D10 D11 D12 D13 D14 1 -0.10928 0.17517 -0.11406 -0.10844 0.17943 D15 D16 1 -0.09714 0.19073 RFO step: Lambda0=5.918116960D-07 Lambda=-3.92143425D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.01976562 RMS(Int)= 0.00059742 Iteration 2 RMS(Cart)= 0.00046700 RMS(Int)= 0.00036785 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00036785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03186 0.00011 0.00000 0.00049 0.00049 2.03235 R2 2.61726 -0.00056 0.00000 0.00319 0.00327 2.62054 R3 2.61195 0.00001 0.00000 0.00687 0.00691 2.61886 R4 5.40707 0.00156 0.00000 0.02120 0.02103 5.42810 R5 5.11174 -0.00048 0.00000 -0.02801 -0.02818 5.08356 R6 5.21269 0.00117 0.00000 0.02222 0.02233 5.23502 R7 5.11401 -0.00052 0.00000 -0.03077 -0.03083 5.08318 R8 5.20051 0.00119 0.00000 0.02756 0.02767 5.22818 R9 2.03090 0.00023 0.00000 0.00136 0.00127 2.03217 R10 2.02590 -0.00009 0.00000 0.00190 0.00199 2.02789 R11 5.06653 0.00023 0.00000 -0.00065 -0.00101 5.06553 R12 3.95725 -0.00213 0.00000 -0.07575 -0.07552 3.88173 R13 4.74495 -0.00054 0.00000 -0.05379 -0.05366 4.69129 R14 4.60085 -0.00112 0.00000 -0.04259 -0.04270 4.55814 R15 4.76553 -0.00078 0.00000 -0.06605 -0.06590 4.69962 R16 5.08883 0.00278 0.00000 0.09380 0.09408 5.18291 R17 4.53210 -0.00026 0.00000 -0.00251 -0.00283 4.52928 R18 2.02306 0.00012 0.00000 0.00353 0.00362 2.02668 R19 2.03084 0.00022 0.00000 0.00139 0.00138 2.03222 R20 5.08578 -0.00034 0.00000 -0.01588 -0.01619 5.06959 R21 3.95250 -0.00176 0.00000 -0.07224 -0.07198 3.88052 R22 4.55128 0.00067 0.00000 -0.00699 -0.00699 4.54429 R23 4.72467 -0.00015 0.00000 -0.03827 -0.03818 4.68649 R24 5.10271 0.00233 0.00000 0.08191 0.08231 5.18502 R25 4.48915 0.00162 0.00000 0.03013 0.02977 4.51892 R26 4.75664 -0.00081 0.00000 -0.05962 -0.05960 4.69704 R27 2.03228 0.00013 0.00000 0.00028 0.00028 2.03256 R28 2.61573 -0.00067 0.00000 0.00388 0.00399 2.61973 R29 2.61079 -0.00012 0.00000 0.00737 0.00741 2.61820 R30 2.03079 0.00019 0.00000 0.00144 0.00136 2.03215 R31 2.02814 0.00004 0.00000 0.00094 0.00097 2.02911 R32 2.02500 0.00022 0.00000 0.00275 0.00272 2.02772 R33 2.02986 0.00023 0.00000 0.00192 0.00187 2.03173 A1 2.07240 0.00002 0.00000 -0.00389 -0.00415 2.06826 A2 2.07303 0.00008 0.00000 -0.00456 -0.00484 2.06819 A3 2.10853 -0.00049 0.00000 -0.00384 -0.00466 2.10387 A4 2.09638 -0.00018 0.00000 -0.00942 -0.00977 2.08661 A5 2.07580 -0.00034 0.00000 -0.00036 -0.00106 2.07475 A6 2.01504 -0.00061 0.00000 -0.01540 -0.01590 1.99914 A7 2.08068 -0.00033 0.00000 -0.00329 -0.00431 2.07637 A8 2.09798 -0.00019 0.00000 -0.01035 -0.01102 2.08696 A9 2.01671 -0.00064 0.00000 -0.01629 -0.01707 1.99964 A10 2.06971 -0.00002 0.00000 -0.00285 -0.00309 2.06662 A11 2.07024 0.00005 0.00000 -0.00351 -0.00377 2.06648 A12 2.11387 -0.00042 0.00000 -0.00580 -0.00663 2.10725 A13 2.09420 -0.00025 0.00000 -0.00884 -0.00924 2.08497 A14 2.07959 -0.00027 0.00000 -0.00205 -0.00262 2.07697 A15 2.01243 -0.00062 0.00000 -0.01415 -0.01469 1.99774 A16 2.08299 -0.00026 0.00000 -0.00426 -0.00509 2.07790 A17 2.09638 -0.00017 0.00000 -0.00983 -0.01056 2.08582 A18 2.01589 -0.00073 0.00000 -0.01611 -0.01701 1.99888 D1 0.26950 0.00147 0.00000 0.02910 0.02889 0.29839 D2 2.93399 -0.00132 0.00000 -0.03366 -0.03355 2.90045 D3 -3.13259 -0.00024 0.00000 -0.02533 -0.02553 3.12507 D4 -0.46810 -0.00303 0.00000 -0.08809 -0.08797 -0.55607 D5 -2.93815 0.00132 0.00000 0.03668 0.03646 -2.90169 D6 -0.25373 -0.00170 0.00000 -0.04088 -0.04069 -0.29442 D7 0.46403 0.00304 0.00000 0.09103 0.09078 0.55481 D8 -3.13473 0.00002 0.00000 0.01347 0.01363 -3.12110 D9 0.26777 0.00146 0.00000 0.02977 0.02957 0.29734 D10 2.92924 -0.00138 0.00000 -0.03205 -0.03191 2.89733 D11 -3.13537 -0.00023 0.00000 -0.02386 -0.02407 3.12374 D12 -0.47390 -0.00306 0.00000 -0.08568 -0.08555 -0.55945 D13 -2.93803 0.00133 0.00000 0.03729 0.03702 -2.90101 D14 -0.25412 -0.00172 0.00000 -0.04088 -0.04062 -0.29473 D15 0.46519 0.00302 0.00000 0.09084 0.09056 0.55575 D16 -3.13408 -0.00002 0.00000 0.01268 0.01292 -3.12117 Item Value Threshold Converged? Maximum Force 0.003063 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.054189 0.001800 NO RMS Displacement 0.019860 0.001200 NO Predicted change in Energy=-1.931259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104678 0.631696 -0.979477 2 1 0 0.046993 1.526163 -0.401927 3 6 0 -1.378148 0.085219 -1.030954 4 1 0 -2.224192 0.683760 -0.743902 5 1 0 -1.591581 -0.662730 -1.770271 6 6 0 1.001894 -0.127217 -1.326032 7 1 0 0.897101 -0.885496 -2.077182 8 1 0 1.983943 0.306382 -1.262285 9 6 0 -0.198111 -1.994180 0.181079 10 1 0 -0.353322 -2.879878 -0.409117 11 6 0 -1.303487 -1.237780 0.538608 12 1 0 -2.285307 -1.671181 0.470729 13 1 0 -1.198561 -0.492144 1.304097 14 6 0 1.077077 -1.455464 0.238224 15 1 0 1.298370 -0.718387 0.985972 16 1 0 1.918606 -2.053675 -0.061630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075472 0.000000 3 C 1.386728 2.122033 0.000000 4 H 2.133200 2.446399 1.075378 0.000000 5 H 2.124094 3.057539 1.073113 1.807392 0.000000 6 C 1.385840 2.121196 2.407655 3.377009 2.685189 7 H 2.123768 3.057002 2.685822 3.739340 2.517411 8 H 2.132638 2.445374 3.377289 4.256704 3.739198 9 C 2.872429 3.576701 2.680562 3.483095 2.742679 10 H 3.566271 4.424195 3.198242 4.038781 2.881280 11 C 2.690105 3.216797 2.054124 2.486934 2.396791 12 H 3.487332 4.052674 2.482525 2.650435 2.553490 13 H 2.770254 2.921556 2.412066 2.574678 3.104079 14 C 2.689903 3.218846 3.164277 4.054531 3.432815 15 H 2.766634 2.920654 3.446379 4.167364 3.993970 16 H 3.485303 4.053884 4.047597 5.012167 4.144345 6 7 8 9 10 6 C 0.000000 7 H 1.072472 0.000000 8 H 1.075403 1.807168 0.000000 9 C 2.682712 2.743795 3.483855 0.000000 10 H 3.202262 2.885057 4.042642 1.075585 0.000000 11 C 3.166231 3.436430 4.053992 1.386299 2.120728 12 H 4.051897 4.151731 5.014039 2.131810 2.442877 13 H 3.448587 3.997446 4.165608 2.125601 3.057909 14 C 2.053482 2.391309 2.485566 1.385490 2.119916 15 H 2.404733 3.093842 2.564142 2.124842 3.057189 16 H 2.479982 2.543731 2.648719 2.131417 2.442338 11 12 13 14 15 11 C 0.000000 12 H 1.075367 0.000000 13 H 1.073757 1.807110 0.000000 14 C 2.409295 3.377309 2.691208 0.000000 15 H 2.690644 3.743800 2.527262 1.073025 0.000000 16 H 3.377552 4.254714 3.744371 1.075146 1.806974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410293 -0.011970 0.286874 2 1 0 -1.807186 -0.016842 1.286420 3 6 0 -0.981491 -1.211673 -0.260716 4 1 0 -1.295005 -2.139536 0.183375 5 1 0 -0.797063 -1.262773 -1.316626 6 6 0 -1.003047 1.195883 -0.256995 7 1 0 -0.818139 1.254545 -1.311776 8 1 0 -1.329739 2.117018 0.191640 9 6 0 1.403707 0.011208 -0.289071 10 1 0 1.786166 0.013237 -1.294359 11 6 0 1.004847 -1.196522 0.262403 12 1 0 1.328985 -2.116960 -0.189419 13 1 0 0.838546 -1.255534 1.321562 14 6 0 0.984497 1.212685 0.258927 15 1 0 0.813734 1.271601 1.316637 16 1 0 1.290380 2.137574 -0.195995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953963 3.9874993 2.4615104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4499609942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618885457 A.U. after 12 cycles Convg = 0.6799D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436991 0.001970431 -0.003394101 2 1 -0.000016429 0.000052399 0.000079898 3 6 0.000541762 -0.002310872 0.003572910 4 1 -0.000038213 -0.000174107 -0.000040777 5 1 -0.000990788 0.001274086 -0.001449974 6 6 0.000038627 -0.002076050 0.003318697 7 1 0.000705375 0.001021867 -0.002204636 8 1 -0.000033465 -0.000178777 -0.000109442 9 6 0.000281076 -0.002849670 0.004510699 10 1 -0.000051787 -0.000057769 -0.000073179 11 6 0.000166344 0.002477631 -0.003429547 12 1 -0.000025011 0.000117786 0.000103266 13 1 -0.000534185 -0.000771887 0.000708333 14 6 -0.000479005 0.002374469 -0.003018724 15 1 0.000692311 -0.000853871 0.001244478 16 1 0.000180380 -0.000015667 0.000182100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510699 RMS 0.001621550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001245809 RMS 0.000487129 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03747 0.00801 0.01132 0.01214 0.01386 Eigenvalues --- 0.01632 0.01891 0.02094 0.02191 0.02249 Eigenvalues --- 0.02498 0.02702 0.02953 0.03123 0.03231 Eigenvalues --- 0.03418 0.06969 0.09504 0.09775 0.09949 Eigenvalues --- 0.11624 0.11844 0.11964 0.12234 0.14933 Eigenvalues --- 0.15151 0.16703 0.17709 0.27668 0.36253 Eigenvalues --- 0.36586 0.37405 0.37640 0.38450 0.38773 Eigenvalues --- 0.39026 0.39451 0.39538 0.40100 0.45585 Eigenvalues --- 0.47639 0.493851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00017 0.12077 -0.12690 0.02724 -0.14520 R6 R7 R8 R9 R10 1 0.00320 0.16807 -0.01612 0.00331 0.00544 R11 R12 R13 R14 R15 1 -0.13973 -0.36872 -0.19019 -0.09715 -0.19622 R16 R17 R18 R19 R20 1 0.02677 -0.07586 -0.00189 -0.00342 0.17900 R21 R22 R23 R24 R25 1 0.36917 0.04116 0.20702 -0.01300 0.03045 R26 R27 R28 R29 R30 1 0.22723 0.00000 0.12239 -0.12825 0.00334 R31 R32 R33 A1 A2 1 0.00416 -0.00040 -0.00232 -0.02499 0.01965 A3 A4 A5 A6 A7 1 0.00442 -0.05294 -0.06740 -0.01987 0.07112 A8 A9 A10 A11 A12 1 0.05226 0.01216 -0.02429 0.02015 0.00200 A13 A14 A15 A16 A17 1 -0.04874 -0.06540 -0.02417 0.07025 0.05280 A18 D1 D2 D3 D4 1 0.01366 0.17298 -0.11661 0.17318 -0.11641 D5 D6 D7 D8 D9 1 -0.11545 0.16579 -0.10775 0.17349 0.17761 D10 D11 D12 D13 D14 1 -0.10853 0.17351 -0.11264 -0.10716 0.17651 D15 D16 1 -0.09522 0.18845 RFO step: Lambda0=1.116770207D-07 Lambda=-8.48860547D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01527603 RMS(Int)= 0.00031940 Iteration 2 RMS(Cart)= 0.00026798 RMS(Int)= 0.00018045 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03235 0.00008 0.00000 0.00064 0.00064 2.03298 R2 2.62054 0.00012 0.00000 0.00378 0.00385 2.62438 R3 2.61886 0.00034 0.00000 0.00616 0.00621 2.62507 R4 5.42810 0.00048 0.00000 0.01226 0.01212 5.44022 R5 5.08356 -0.00017 0.00000 -0.02494 -0.02504 5.05853 R6 5.23502 0.00054 0.00000 0.00983 0.00988 5.24490 R7 5.08318 -0.00016 0.00000 -0.02575 -0.02580 5.05738 R8 5.22818 0.00061 0.00000 0.01554 0.01560 5.24378 R9 2.03217 0.00015 0.00000 0.00091 0.00086 2.03303 R10 2.02789 0.00008 0.00000 0.00188 0.00193 2.02982 R11 5.06553 0.00011 0.00000 -0.00514 -0.00533 5.06020 R12 3.88173 -0.00099 0.00000 -0.06077 -0.06064 3.82109 R13 4.69129 -0.00031 0.00000 -0.04619 -0.04609 4.64520 R14 4.55814 -0.00052 0.00000 -0.03759 -0.03763 4.52051 R15 4.69962 -0.00038 0.00000 -0.05544 -0.05535 4.64427 R16 5.18291 0.00124 0.00000 0.06596 0.06611 5.24902 R17 4.52928 -0.00017 0.00000 -0.00616 -0.00634 4.52294 R18 2.02668 0.00029 0.00000 0.00323 0.00328 2.02995 R19 2.03222 0.00013 0.00000 0.00100 0.00098 2.03319 R20 5.06959 0.00000 0.00000 -0.01113 -0.01130 5.05829 R21 3.88052 -0.00092 0.00000 -0.06086 -0.06072 3.81980 R22 4.54429 -0.00001 0.00000 -0.02228 -0.02230 4.52199 R23 4.68649 -0.00022 0.00000 -0.04050 -0.04042 4.64607 R24 5.18502 0.00115 0.00000 0.06228 0.06247 5.24749 R25 4.51892 0.00033 0.00000 0.00587 0.00568 4.52460 R26 4.69704 -0.00040 0.00000 -0.05309 -0.05304 4.64400 R27 2.03256 0.00010 0.00000 0.00042 0.00042 2.03298 R28 2.61973 0.00014 0.00000 0.00451 0.00458 2.62430 R29 2.61820 0.00032 0.00000 0.00673 0.00677 2.62497 R30 2.03215 0.00015 0.00000 0.00094 0.00089 2.03304 R31 2.02911 0.00005 0.00000 0.00076 0.00077 2.02988 R32 2.02772 0.00027 0.00000 0.00229 0.00229 2.03001 R33 2.03173 0.00022 0.00000 0.00150 0.00145 2.03318 A1 2.06826 -0.00013 0.00000 -0.00481 -0.00492 2.06334 A2 2.06819 -0.00008 0.00000 -0.00493 -0.00505 2.06314 A3 2.10387 0.00003 0.00000 -0.00098 -0.00145 2.10243 A4 2.08661 -0.00011 0.00000 -0.00855 -0.00871 2.07789 A5 2.07475 -0.00011 0.00000 0.00030 -0.00005 2.07469 A6 1.99914 -0.00028 0.00000 -0.01196 -0.01221 1.98692 A7 2.07637 -0.00013 0.00000 -0.00147 -0.00193 2.07444 A8 2.08696 -0.00010 0.00000 -0.00905 -0.00932 2.07764 A9 1.99964 -0.00027 0.00000 -0.01286 -0.01321 1.98643 A10 2.06662 -0.00010 0.00000 -0.00339 -0.00351 2.06311 A11 2.06648 -0.00004 0.00000 -0.00342 -0.00354 2.06293 A12 2.10725 -0.00004 0.00000 -0.00392 -0.00440 2.10284 A13 2.08497 -0.00009 0.00000 -0.00723 -0.00740 2.07757 A14 2.07697 -0.00015 0.00000 -0.00165 -0.00192 2.07505 A15 1.99774 -0.00026 0.00000 -0.01062 -0.01088 1.98685 A16 2.07790 -0.00015 0.00000 -0.00284 -0.00319 2.07471 A17 2.08582 -0.00008 0.00000 -0.00796 -0.00825 2.07757 A18 1.99888 -0.00028 0.00000 -0.01241 -0.01280 1.98608 D1 0.29839 0.00053 0.00000 0.01719 0.01708 0.31547 D2 2.90045 -0.00057 0.00000 -0.02727 -0.02721 2.87324 D3 3.12507 -0.00015 0.00000 -0.02195 -0.02207 3.10299 D4 -0.55607 -0.00125 0.00000 -0.06641 -0.06636 -0.62243 D5 -2.90169 0.00053 0.00000 0.02881 0.02870 -2.87299 D6 -0.29442 -0.00060 0.00000 -0.02291 -0.02280 -0.31722 D7 0.55481 0.00121 0.00000 0.06793 0.06782 0.62263 D8 -3.12110 0.00009 0.00000 0.01621 0.01632 -3.10478 D9 0.29734 0.00053 0.00000 0.01781 0.01769 0.31503 D10 2.89733 -0.00056 0.00000 -0.02471 -0.02463 2.87270 D11 3.12374 -0.00012 0.00000 -0.02116 -0.02130 3.10245 D12 -0.55945 -0.00121 0.00000 -0.06368 -0.06362 -0.62306 D13 -2.90101 0.00053 0.00000 0.02848 0.02835 -2.87266 D14 -0.29473 -0.00059 0.00000 -0.02268 -0.02255 -0.31728 D15 0.55575 0.00119 0.00000 0.06745 0.06733 0.62307 D16 -3.12117 0.00007 0.00000 0.01628 0.01643 -3.10474 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.039339 0.001800 NO RMS Displacement 0.015340 0.001200 NO Predicted change in Energy=-4.473524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105761 0.627751 -0.986785 2 1 0 0.048414 1.517773 -0.402444 3 6 0 -1.379849 0.076121 -1.019457 4 1 0 -2.218942 0.681336 -0.724410 5 1 0 -1.612194 -0.648017 -1.778015 6 6 0 1.003072 -0.140838 -1.317583 7 1 0 0.910325 -0.877542 -2.093845 8 1 0 1.982436 0.299712 -1.251528 9 6 0 -0.195492 -1.995966 0.194648 10 1 0 -0.348236 -2.887145 -0.388300 11 6 0 -1.305180 -1.228534 0.523568 12 1 0 -2.283967 -1.669905 0.455803 13 1 0 -1.214490 -0.490478 1.298733 14 6 0 1.078340 -1.442925 0.226686 15 1 0 1.309994 -0.717579 0.984439 16 1 0 1.918125 -2.048673 -0.065578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075809 0.000000 3 C 1.388763 2.121085 0.000000 4 H 2.130081 2.438072 1.075832 0.000000 5 H 2.126727 3.056217 1.074137 1.801501 0.000000 6 C 1.389125 2.121284 2.411279 3.377751 2.703487 7 H 2.126951 3.056349 2.703458 3.754699 2.552554 8 H 2.130321 2.438249 3.377694 4.251479 3.754563 9 C 2.878841 3.572446 2.677742 3.479506 2.777663 10 H 3.573719 4.422763 3.200552 4.043088 2.922771 11 C 2.676857 3.198737 2.022036 2.457643 2.393437 12 H 3.479204 4.042014 2.458135 2.631627 2.546660 13 H 2.775483 2.919247 2.392150 2.544637 3.106343 14 C 2.676248 3.197231 3.146914 4.035980 3.448141 15 H 2.774887 2.917504 3.446856 4.162993 4.021837 16 H 3.479653 4.040896 4.037484 5.000233 4.166225 6 7 8 9 10 6 C 0.000000 7 H 1.074206 0.000000 8 H 1.075919 1.801346 0.000000 9 C 2.676733 2.776852 3.479214 0.000000 10 H 3.198719 2.920850 4.041442 1.075807 0.000000 11 C 3.146578 3.447102 4.036697 1.388722 2.120904 12 H 4.035786 4.163178 4.999657 2.129847 2.437465 13 H 3.447454 4.021722 4.165161 2.126935 3.056221 14 C 2.021352 2.394317 2.457497 1.389074 2.121108 15 H 2.392935 3.108240 2.546883 2.127093 3.056330 16 H 2.458592 2.549721 2.631640 2.130228 2.437946 11 12 13 14 15 11 C 0.000000 12 H 1.075836 0.000000 13 H 1.074166 1.801488 0.000000 14 C 2.411487 3.377739 2.704349 0.000000 15 H 2.704184 3.755387 2.554089 1.074234 0.000000 16 H 3.377783 4.251222 3.755342 1.075913 1.801158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411944 -0.002619 0.278808 2 1 0 1.801450 -0.004037 1.281629 3 6 0 0.980347 1.204026 -0.256349 4 1 0 1.304264 2.123248 0.199197 5 1 0 0.826862 1.275613 -1.317051 6 6 0 0.975251 -1.207247 -0.257698 7 1 0 0.821723 -1.276935 -1.318589 8 1 0 1.296874 -2.128223 0.196135 9 6 0 -1.412509 0.002333 -0.278115 10 1 0 -1.803763 0.002408 -1.280253 11 6 0 -0.975676 1.207470 0.256084 12 1 0 -1.296981 2.127591 -0.199509 13 1 0 -0.820411 1.279173 1.316548 14 6 0 -0.979393 -1.204013 0.257297 15 1 0 -0.824457 -1.274912 1.317932 16 1 0 -1.305352 -2.123621 -0.196203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928563 4.0320401 2.4721254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7749937079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321009 A.U. after 13 cycles Convg = 0.4561D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019816 0.000126695 -0.000115239 2 1 -0.000001639 0.000045828 -0.000031376 3 6 -0.000120363 -0.000006721 0.000024483 4 1 -0.000067302 0.000067848 0.000023802 5 1 -0.000038643 -0.000045019 -0.000036543 6 6 0.000264054 -0.000165897 0.000212007 7 1 0.000008070 -0.000055879 0.000008154 8 1 0.000033223 0.000039943 0.000030494 9 6 -0.000043708 -0.000154969 -0.000031580 10 1 -0.000002284 -0.000049836 0.000023244 11 6 -0.000195487 0.000087664 0.000074780 12 1 -0.000095428 -0.000036567 -0.000003617 13 1 -0.000006415 -0.000024282 0.000070654 14 6 0.000279730 0.000211795 -0.000178475 15 1 -0.000012994 -0.000008658 0.000027379 16 1 0.000019002 -0.000031944 -0.000098167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279730 RMS 0.000099590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268279 RMS 0.000078419 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03726 0.00833 0.01130 0.01217 0.01385 Eigenvalues --- 0.01641 0.01884 0.02088 0.02177 0.02244 Eigenvalues --- 0.02505 0.02692 0.02946 0.03093 0.03224 Eigenvalues --- 0.03422 0.06879 0.09422 0.09596 0.09747 Eigenvalues --- 0.11550 0.11770 0.11911 0.12185 0.14850 Eigenvalues --- 0.15057 0.16682 0.17691 0.27612 0.36197 Eigenvalues --- 0.36521 0.37360 0.37532 0.38423 0.38744 Eigenvalues --- 0.39025 0.39388 0.39448 0.40057 0.45537 Eigenvalues --- 0.47549 0.493381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00016 0.12079 -0.12727 0.02663 -0.14522 R6 R7 R8 R9 R10 1 0.00238 0.16984 -0.01541 0.00271 0.00572 R11 R12 R13 R14 R15 1 -0.14112 -0.36749 -0.18798 -0.09577 -0.19353 R16 R17 R18 R19 R20 1 0.02487 -0.07708 -0.00220 -0.00284 0.18101 R21 R22 R23 R24 R25 1 0.37121 0.04130 0.20776 -0.01445 0.03143 R26 R27 R28 R29 R30 1 0.22832 0.00000 0.12267 -0.12867 0.00285 R31 R32 R33 A1 A2 1 0.00397 -0.00024 -0.00183 -0.02470 0.01969 A3 A4 A5 A6 A7 1 0.00431 -0.05605 -0.07162 -0.02367 0.07592 A8 A9 A10 A11 A12 1 0.05635 0.01743 -0.02416 0.02010 0.00197 A13 A14 A15 A16 A17 1 -0.05197 -0.06868 -0.02786 0.07429 0.05707 A18 D1 D2 D3 D4 1 0.01903 0.17061 -0.11585 0.17226 -0.11420 D5 D6 D7 D8 D9 1 -0.11603 0.16425 -0.10888 0.17140 0.17535 D10 D11 D12 D13 D14 1 -0.10724 0.17273 -0.10986 -0.10695 0.17497 D15 D16 1 -0.09555 0.18637 RFO step: Lambda0=1.683651489D-07 Lambda=-3.17270033D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173948 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00002 0.00000 0.00009 0.00009 2.03307 R2 2.62438 0.00019 0.00000 0.00089 0.00089 2.62527 R3 2.62507 0.00020 0.00000 0.00032 0.00032 2.62539 R4 5.44022 -0.00007 0.00000 0.00044 0.00044 5.44066 R5 5.05853 0.00005 0.00000 0.00019 0.00019 5.05871 R6 5.24490 0.00008 0.00000 0.00297 0.00297 5.24788 R7 5.05738 0.00004 0.00000 0.00121 0.00121 5.05859 R8 5.24378 0.00011 0.00000 0.00394 0.00394 5.24772 R9 2.03303 0.00007 0.00000 0.00020 0.00020 2.03323 R10 2.02982 0.00008 0.00000 0.00015 0.00015 2.02997 R11 5.06020 0.00003 0.00000 -0.00151 -0.00151 5.05869 R12 3.82109 -0.00005 0.00000 -0.00232 -0.00231 3.81878 R13 4.64520 0.00001 0.00000 -0.00110 -0.00110 4.64410 R14 4.52051 0.00002 0.00000 0.00075 0.00075 4.52126 R15 4.64427 0.00004 0.00000 -0.00007 -0.00007 4.64420 R16 5.24902 0.00002 0.00000 -0.00109 -0.00110 5.24793 R17 4.52294 -0.00004 0.00000 -0.00165 -0.00165 4.52130 R18 2.02995 0.00010 0.00000 0.00011 0.00011 2.03007 R19 2.03319 0.00005 0.00000 0.00010 0.00010 2.03330 R20 5.05829 0.00006 0.00000 0.00067 0.00067 5.05896 R21 3.81980 -0.00014 0.00000 -0.00137 -0.00137 3.81843 R22 4.52199 -0.00009 0.00000 -0.00139 -0.00139 4.52060 R23 4.64607 -0.00006 0.00000 -0.00204 -0.00204 4.64402 R24 5.24749 0.00006 0.00000 0.00103 0.00103 5.24852 R25 4.52460 -0.00015 0.00000 -0.00368 -0.00368 4.52092 R26 4.64400 0.00000 0.00000 0.00005 0.00005 4.64404 R27 2.03298 0.00003 0.00000 0.00009 0.00009 2.03307 R28 2.62430 0.00027 0.00000 0.00093 0.00093 2.62524 R29 2.62497 0.00027 0.00000 0.00039 0.00039 2.62536 R30 2.03304 0.00009 0.00000 0.00018 0.00018 2.03322 R31 2.02988 0.00000 0.00000 0.00009 0.00009 2.02997 R32 2.03001 0.00003 0.00000 0.00006 0.00006 2.03006 R33 2.03318 0.00009 0.00000 0.00014 0.00014 2.03332 A1 2.06334 -0.00006 0.00000 -0.00062 -0.00062 2.06272 A2 2.06314 -0.00006 0.00000 -0.00040 -0.00039 2.06274 A3 2.10243 0.00013 0.00000 0.00095 0.00095 2.10337 A4 2.07789 -0.00001 0.00000 -0.00088 -0.00088 2.07701 A5 2.07469 0.00002 0.00000 0.00015 0.00015 2.07484 A6 1.98692 0.00000 0.00000 -0.00047 -0.00047 1.98645 A7 2.07444 -0.00002 0.00000 0.00042 0.00042 2.07485 A8 2.07764 -0.00003 0.00000 -0.00068 -0.00068 2.07696 A9 1.98643 0.00004 0.00000 0.00002 0.00002 1.98645 A10 2.06311 -0.00002 0.00000 -0.00041 -0.00041 2.06270 A11 2.06293 -0.00002 0.00000 -0.00019 -0.00019 2.06274 A12 2.10284 0.00006 0.00000 0.00053 0.00052 2.10337 A13 2.07757 0.00003 0.00000 -0.00056 -0.00056 2.07700 A14 2.07505 -0.00003 0.00000 -0.00024 -0.00024 2.07481 A15 1.98685 0.00001 0.00000 -0.00033 -0.00033 1.98652 A16 2.07471 -0.00006 0.00000 0.00007 0.00007 2.07478 A17 2.07757 -0.00003 0.00000 -0.00050 -0.00050 2.07707 A18 1.98608 0.00008 0.00000 0.00033 0.00033 1.98641 D1 0.31547 -0.00003 0.00000 0.00025 0.00025 0.31572 D2 2.87324 -0.00002 0.00000 -0.00213 -0.00213 2.87111 D3 3.10299 -0.00001 0.00000 -0.00004 -0.00005 3.10295 D4 -0.62243 0.00000 0.00000 -0.00242 -0.00243 -0.62485 D5 -2.87299 0.00004 0.00000 0.00204 0.00204 -2.87095 D6 -0.31722 0.00002 0.00000 0.00159 0.00160 -0.31562 D7 0.62263 0.00001 0.00000 0.00238 0.00238 0.62501 D8 -3.10478 0.00000 0.00000 0.00193 0.00193 -3.10285 D9 0.31503 -0.00003 0.00000 0.00049 0.00049 0.31552 D10 2.87270 0.00000 0.00000 -0.00169 -0.00169 2.87101 D11 3.10245 0.00002 0.00000 0.00022 0.00022 3.10266 D12 -0.62306 0.00004 0.00000 -0.00197 -0.00197 -0.62503 D13 -2.87266 0.00003 0.00000 0.00160 0.00160 -2.87106 D14 -0.31728 0.00004 0.00000 0.00153 0.00153 -0.31575 D15 0.62307 -0.00001 0.00000 0.00192 0.00192 0.62499 D16 -3.10474 0.00000 0.00000 0.00184 0.00185 -3.10289 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.005902 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-1.502182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106017 0.627680 -0.987676 2 1 0 0.047249 1.518978 -0.404954 3 6 0 -1.380319 0.075284 -1.019053 4 1 0 -2.219135 0.681615 -0.725126 5 1 0 -1.613252 -0.649075 -1.777330 6 6 0 1.004030 -0.140280 -1.316571 7 1 0 0.913448 -0.877441 -2.092739 8 1 0 1.982687 0.301790 -1.249309 9 6 0 -0.195781 -1.995829 0.194781 10 1 0 -0.349269 -2.887172 -0.387812 11 6 0 -1.305638 -1.227760 0.523729 12 1 0 -2.284338 -1.669653 0.456587 13 1 0 -1.214816 -0.490527 1.299729 14 6 0 1.078614 -1.443507 0.225820 15 1 0 1.311734 -0.719098 0.984062 16 1 0 1.917400 -2.049916 -0.068208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389234 2.121160 0.000000 4 H 2.130049 2.437249 1.075938 0.000000 5 H 2.127303 3.056327 1.074215 1.801378 0.000000 6 C 1.389295 2.121228 2.412489 3.378478 2.705797 7 H 2.127408 3.056426 2.705893 3.756874 2.556531 8 H 2.130103 2.437293 3.378481 4.251393 3.756825 9 C 2.879073 3.573879 2.676945 3.479784 2.777084 10 H 3.573961 4.423989 3.199637 4.043071 2.921899 11 C 2.676956 3.199582 2.020811 2.457606 2.392567 12 H 3.479758 4.043008 2.457553 2.632329 2.546040 13 H 2.777056 2.921791 2.392547 2.546097 3.106796 14 C 2.676890 3.199672 3.146869 4.036779 3.448170 15 H 2.776973 2.921861 3.448284 4.165376 4.023150 16 H 3.479821 4.043249 4.036772 5.000372 4.165208 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075974 1.801452 0.000000 9 C 2.677087 2.777396 3.479967 0.000000 10 H 3.199911 2.922371 4.043473 1.075856 0.000000 11 C 3.147044 3.448619 4.036864 1.389216 2.121132 12 H 4.036884 4.165633 5.000417 2.130024 2.437182 13 H 3.448329 4.023437 4.165259 2.127269 3.056284 14 C 2.020627 2.392368 2.457522 1.389282 2.121217 15 H 2.392200 3.106510 2.545650 2.127347 3.056389 16 H 2.457511 2.545847 2.632447 2.130170 2.437403 11 12 13 14 15 11 C 0.000000 12 H 1.075932 0.000000 13 H 1.074214 1.801417 0.000000 14 C 2.412458 3.378438 2.705785 0.000000 15 H 2.705787 3.756796 2.556432 1.074264 0.000000 16 H 3.378506 4.251425 3.756823 1.075986 1.801437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412471 -0.001198 0.277668 2 1 0 -1.804202 -0.001638 1.279673 3 6 0 -0.976206 -1.206998 -0.256833 4 1 0 -1.299385 -2.126766 0.198387 5 1 0 -0.821926 -1.278755 -1.317487 6 6 0 -0.978220 1.205490 -0.256623 7 1 0 -0.824189 1.277775 -1.317329 8 1 0 -1.302909 2.124626 0.198884 9 6 0 1.412546 0.001085 -0.277613 10 1 0 1.804389 0.001294 -1.279574 11 6 0 0.978236 -1.205433 0.256812 12 1 0 1.302850 -2.124641 -0.198504 13 1 0 0.824049 -1.277464 1.317460 14 6 0 0.976146 1.207025 0.256587 15 1 0 0.821805 1.278967 1.317269 16 1 0 1.299331 2.126782 -0.198764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904232 4.0331285 2.4713060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7509355461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322415 A.U. after 13 cycles Convg = 0.5446D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002020 0.000002288 0.000006226 2 1 0.000002929 0.000001972 -0.000005100 3 6 0.000041116 -0.000002064 -0.000020096 4 1 -0.000032157 0.000011265 0.000034289 5 1 0.000007535 -0.000024463 -0.000004674 6 6 -0.000036971 -0.000055129 0.000001374 7 1 -0.000012861 0.000015562 0.000011847 8 1 0.000017125 -0.000006712 0.000017016 9 6 0.000009235 -0.000021290 -0.000044375 10 1 0.000004841 -0.000003510 0.000003255 11 6 0.000039161 0.000013116 0.000008975 12 1 -0.000044161 -0.000006170 -0.000013838 13 1 0.000004182 0.000023318 0.000002203 14 6 0.000009912 0.000067440 0.000022757 15 1 -0.000011253 -0.000017184 -0.000000820 16 1 -0.000000653 0.000001562 -0.000019041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067440 RMS 0.000022277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047229 RMS 0.000014405 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.03650 0.00673 0.01059 0.01174 0.01369 Eigenvalues --- 0.01623 0.01889 0.02087 0.02176 0.02244 Eigenvalues --- 0.02499 0.02694 0.02929 0.03216 0.03267 Eigenvalues --- 0.03467 0.07105 0.09419 0.09595 0.09742 Eigenvalues --- 0.11552 0.11768 0.11913 0.12180 0.14849 Eigenvalues --- 0.15057 0.16678 0.17727 0.27619 0.36199 Eigenvalues --- 0.36518 0.37386 0.37543 0.38427 0.38748 Eigenvalues --- 0.39025 0.39415 0.39447 0.40067 0.45537 Eigenvalues --- 0.47551 0.493021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00004 0.11947 -0.12862 0.02709 -0.14677 R6 R7 R8 R9 R10 1 -0.00917 0.16744 -0.02834 0.00433 0.00668 R11 R12 R13 R14 R15 1 -0.13677 -0.36397 -0.18861 -0.10080 -0.19816 R16 R17 R18 R19 R20 1 0.02635 -0.07451 -0.00277 -0.00191 0.17864 R21 R22 R23 R24 R25 1 0.37714 0.04784 0.21189 -0.02235 0.04318 R26 R27 R28 R29 R30 1 0.22658 -0.00025 0.12263 -0.12917 0.00486 R31 R32 R33 A1 A2 1 0.00450 -0.00118 -0.00123 -0.02242 0.02128 A3 A4 A5 A6 A7 1 0.00055 -0.05286 -0.07282 -0.02191 0.07349 A8 A9 A10 A11 A12 1 0.05960 0.01900 -0.02165 0.02180 -0.00182 A13 A14 A15 A16 A17 1 -0.04889 -0.06899 -0.02732 0.07315 0.05838 A18 D1 D2 D3 D4 1 0.02100 0.16806 -0.10954 0.17043 -0.10717 D5 D6 D7 D8 D9 1 -0.12334 0.16153 -0.11704 0.16783 0.17369 D10 D11 D12 D13 D14 1 -0.10134 0.17278 -0.10225 -0.11247 0.17384 D15 D16 1 -0.10294 0.18337 RFO step: Lambda0=1.372561617D-08 Lambda=-2.07720211D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040254 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62527 -0.00001 0.00000 0.00007 0.00007 2.62534 R3 2.62539 -0.00001 0.00000 -0.00009 -0.00009 2.62529 R4 5.44066 0.00002 0.00000 0.00006 0.00006 5.44072 R5 5.05871 0.00000 0.00000 -0.00049 -0.00049 5.05822 R6 5.24788 -0.00001 0.00000 -0.00035 -0.00035 5.24753 R7 5.05859 -0.00001 0.00000 -0.00016 -0.00016 5.05843 R8 5.24772 -0.00001 0.00000 0.00026 0.00026 5.24798 R9 2.03323 0.00005 0.00000 0.00014 0.00014 2.03336 R10 2.02997 0.00002 0.00000 0.00007 0.00007 2.03004 R11 5.05869 0.00000 0.00000 -0.00064 -0.00064 5.05805 R12 3.81878 0.00000 0.00000 -0.00124 -0.00124 3.81754 R13 4.64410 -0.00001 0.00000 -0.00153 -0.00153 4.64257 R14 4.52126 0.00000 0.00000 -0.00086 -0.00086 4.52040 R15 4.64420 -0.00001 0.00000 -0.00160 -0.00160 4.64260 R16 5.24793 -0.00001 0.00000 -0.00088 -0.00088 5.24705 R17 4.52130 0.00000 0.00000 -0.00113 -0.00113 4.52017 R18 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R19 2.03330 0.00003 0.00000 0.00007 0.00007 2.03336 R20 5.05896 -0.00002 0.00000 -0.00076 -0.00076 5.05820 R21 3.81843 -0.00001 0.00000 -0.00057 -0.00057 3.81786 R22 4.52060 0.00002 0.00000 0.00022 0.00022 4.52083 R23 4.64402 -0.00002 0.00000 -0.00131 -0.00131 4.64271 R24 5.24852 -0.00002 0.00000 -0.00105 -0.00105 5.24747 R25 4.52092 0.00002 0.00000 -0.00031 -0.00031 4.52061 R26 4.64404 -0.00002 0.00000 -0.00123 -0.00123 4.64281 R27 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62524 0.00001 0.00000 0.00013 0.00013 2.62536 R29 2.62536 0.00001 0.00000 -0.00007 -0.00007 2.62530 R30 2.03322 0.00005 0.00000 0.00015 0.00015 2.03337 R31 2.02997 0.00002 0.00000 0.00007 0.00007 2.03004 R32 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R33 2.03332 0.00001 0.00000 0.00003 0.00003 2.03335 A1 2.06272 0.00001 0.00000 0.00014 0.00014 2.06287 A2 2.06274 0.00001 0.00000 0.00014 0.00014 2.06288 A3 2.10337 -0.00002 0.00000 -0.00037 -0.00037 2.10301 A4 2.07701 0.00001 0.00000 0.00015 0.00015 2.07716 A5 2.07484 0.00000 0.00000 -0.00014 -0.00014 2.07470 A6 1.98645 0.00001 0.00000 0.00004 0.00004 1.98649 A7 2.07485 -0.00001 0.00000 -0.00017 -0.00017 2.07468 A8 2.07696 0.00000 0.00000 0.00018 0.00018 2.07714 A9 1.98645 0.00000 0.00000 0.00005 0.00005 1.98650 A10 2.06270 0.00002 0.00000 0.00015 0.00015 2.06286 A11 2.06274 0.00001 0.00000 0.00013 0.00013 2.06288 A12 2.10337 -0.00003 0.00000 -0.00033 -0.00033 2.10303 A13 2.07700 0.00001 0.00000 0.00014 0.00014 2.07714 A14 2.07481 0.00000 0.00000 -0.00009 -0.00009 2.07473 A15 1.98652 0.00000 0.00000 -0.00006 -0.00006 1.98647 A16 2.07478 0.00000 0.00000 -0.00005 -0.00005 2.07472 A17 2.07707 -0.00001 0.00000 0.00006 0.00006 2.07713 A18 1.98641 0.00001 0.00000 0.00010 0.00010 1.98651 D1 0.31572 -0.00001 0.00000 -0.00027 -0.00027 0.31545 D2 2.87111 0.00001 0.00000 -0.00018 -0.00018 2.87093 D3 3.10295 -0.00002 0.00000 -0.00050 -0.00050 3.10244 D4 -0.62485 0.00000 0.00000 -0.00041 -0.00041 -0.62526 D5 -2.87095 0.00000 0.00000 0.00019 0.00019 -2.87076 D6 -0.31562 0.00000 0.00000 0.00032 0.00032 -0.31530 D7 0.62501 0.00001 0.00000 0.00042 0.00042 0.62543 D8 -3.10285 0.00000 0.00000 0.00055 0.00055 -3.10229 D9 0.31552 -0.00001 0.00000 -0.00003 -0.00003 0.31549 D10 2.87101 0.00001 0.00000 -0.00005 -0.00005 2.87096 D11 3.10266 -0.00001 0.00000 -0.00014 -0.00014 3.10252 D12 -0.62503 0.00001 0.00000 -0.00017 -0.00017 -0.62520 D13 -2.87106 0.00000 0.00000 0.00025 0.00025 -2.87080 D14 -0.31575 0.00000 0.00000 0.00047 0.00047 -0.31528 D15 0.62499 0.00000 0.00000 0.00037 0.00037 0.62536 D16 -3.10289 0.00000 0.00000 0.00059 0.00059 -3.10230 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-9.699959D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(1,11) 2.677 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6769 -DE/DX = 0.0 ! ! R8 R(1,15) 2.777 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6769 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0208 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4576 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3925 -DE/DX = 0.0 ! ! R15 R(4,11) 2.4576 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3926 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6771 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,16) 2.4575 -DE/DX = 0.0 ! ! R24 R(7,9) 2.7774 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R26 R(8,14) 2.4575 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1852 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1865 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5145 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0039 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8795 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8151 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8804 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0011 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8152 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1841 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1865 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.5141 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.0035 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.878 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8194 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.876 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0074 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8129 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0896 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5023 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7858 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8014 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.4936 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0839 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8104 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7799 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0779 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.4967 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7695 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8117 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -164.4994 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -18.0914 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 35.8095 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -177.7825 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106017 0.627680 -0.987676 2 1 0 0.047249 1.518978 -0.404954 3 6 0 -1.380319 0.075284 -1.019053 4 1 0 -2.219135 0.681615 -0.725126 5 1 0 -1.613252 -0.649075 -1.777330 6 6 0 1.004030 -0.140280 -1.316571 7 1 0 0.913448 -0.877441 -2.092739 8 1 0 1.982687 0.301790 -1.249309 9 6 0 -0.195781 -1.995829 0.194781 10 1 0 -0.349269 -2.887172 -0.387812 11 6 0 -1.305638 -1.227760 0.523729 12 1 0 -2.284338 -1.669653 0.456587 13 1 0 -1.214816 -0.490527 1.299729 14 6 0 1.078614 -1.443507 0.225820 15 1 0 1.311734 -0.719098 0.984062 16 1 0 1.917400 -2.049916 -0.068208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389234 2.121160 0.000000 4 H 2.130049 2.437249 1.075938 0.000000 5 H 2.127303 3.056327 1.074215 1.801378 0.000000 6 C 1.389295 2.121228 2.412489 3.378478 2.705797 7 H 2.127408 3.056426 2.705893 3.756874 2.556531 8 H 2.130103 2.437293 3.378481 4.251393 3.756825 9 C 2.879073 3.573879 2.676945 3.479784 2.777084 10 H 3.573961 4.423989 3.199637 4.043071 2.921899 11 C 2.676956 3.199582 2.020811 2.457606 2.392567 12 H 3.479758 4.043008 2.457553 2.632329 2.546040 13 H 2.777056 2.921791 2.392547 2.546097 3.106796 14 C 2.676890 3.199672 3.146869 4.036779 3.448170 15 H 2.776973 2.921861 3.448284 4.165376 4.023150 16 H 3.479821 4.043249 4.036772 5.000372 4.165208 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075974 1.801452 0.000000 9 C 2.677087 2.777396 3.479967 0.000000 10 H 3.199911 2.922371 4.043473 1.075856 0.000000 11 C 3.147044 3.448619 4.036864 1.389216 2.121132 12 H 4.036884 4.165633 5.000417 2.130024 2.437182 13 H 3.448329 4.023437 4.165259 2.127269 3.056284 14 C 2.020627 2.392368 2.457522 1.389282 2.121217 15 H 2.392200 3.106510 2.545650 2.127347 3.056389 16 H 2.457511 2.545847 2.632447 2.130170 2.437403 11 12 13 14 15 11 C 0.000000 12 H 1.075932 0.000000 13 H 1.074214 1.801417 0.000000 14 C 2.412458 3.378438 2.705785 0.000000 15 H 2.705787 3.756796 2.556432 1.074264 0.000000 16 H 3.378506 4.251425 3.756823 1.075986 1.801437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412471 -0.001198 0.277668 2 1 0 -1.804202 -0.001638 1.279673 3 6 0 -0.976206 -1.206998 -0.256833 4 1 0 -1.299385 -2.126766 0.198387 5 1 0 -0.821926 -1.278755 -1.317487 6 6 0 -0.978220 1.205490 -0.256623 7 1 0 -0.824189 1.277775 -1.317329 8 1 0 -1.302909 2.124626 0.198884 9 6 0 1.412546 0.001085 -0.277613 10 1 0 1.804389 0.001294 -1.279574 11 6 0 0.978236 -1.205433 0.256812 12 1 0 1.302850 -2.124641 -0.198504 13 1 0 0.824049 -1.277464 1.317460 14 6 0 0.976146 1.207025 0.256587 15 1 0 0.821805 1.278967 1.317269 16 1 0 1.299331 2.126782 -0.198764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904232 4.0331285 2.4713060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03226 -0.95520 -0.87206 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65469 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50790 -0.50750 -0.50301 Alpha occ. eigenvalues -- -0.47900 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14416 0.20669 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34109 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41867 0.53027 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57361 0.87997 0.88834 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98267 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12136 1.14694 1.20023 Alpha virt. eigenvalues -- 1.26120 1.28955 1.29579 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40629 1.41954 1.43383 Alpha virt. eigenvalues -- 1.45967 1.48847 1.61269 1.62732 1.67676 Alpha virt. eigenvalues -- 1.77715 1.95824 2.00055 2.28238 2.30788 Alpha virt. eigenvalues -- 2.75373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303668 0.407689 0.438504 -0.044496 -0.049726 0.438409 2 H 0.407689 0.468752 -0.042391 -0.002380 0.002275 -0.042384 3 C 0.438504 -0.042391 5.372949 0.387650 0.397079 -0.112791 4 H -0.044496 -0.002380 0.387650 0.471758 -0.024087 0.003385 5 H -0.049726 0.002275 0.397079 -0.024087 0.474385 0.000552 6 C 0.438409 -0.042384 -0.112791 0.003385 0.000552 5.372967 7 H -0.049714 0.002274 0.000554 -0.000042 0.001853 0.397068 8 H -0.044496 -0.002379 0.003385 -0.000062 -0.000042 0.387645 9 C -0.052649 0.000010 -0.055769 0.001082 -0.006381 -0.055757 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000217 11 C -0.055764 0.000217 0.093279 -0.010526 -0.020975 -0.018433 12 H 0.001082 -0.000016 -0.010527 -0.000291 -0.000561 0.000187 13 H -0.006384 0.000398 -0.020978 -0.000562 0.000957 0.000460 14 C -0.055785 0.000218 -0.018440 0.000187 0.000460 0.093404 15 H -0.006385 0.000398 0.000461 -0.000011 -0.000005 -0.021005 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010537 7 8 9 10 11 12 1 C -0.049714 -0.044496 -0.052649 0.000010 -0.055764 0.001082 2 H 0.002274 -0.002379 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003385 -0.055769 0.000217 0.093279 -0.010527 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010526 -0.000291 5 H 0.001853 -0.000042 -0.006381 0.000397 -0.020975 -0.000561 6 C 0.397068 0.387645 -0.055757 0.000217 -0.018433 0.000187 7 H 0.474392 -0.024083 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024083 0.471781 0.001082 -0.000016 0.000187 0.000000 9 C -0.006377 0.001082 5.303657 0.407690 0.438500 -0.044500 10 H 0.000397 -0.000016 0.407690 0.468764 -0.042394 -0.002381 11 C 0.000460 0.000187 0.438500 -0.042394 5.372937 0.387653 12 H -0.000011 0.000000 -0.044500 -0.002381 0.387653 0.471749 13 H -0.000005 -0.000011 -0.049731 0.002275 0.397082 -0.024082 14 C -0.020991 -0.010536 0.438415 -0.042385 -0.112797 0.003385 15 H 0.000959 -0.000563 -0.049728 0.002275 0.000555 -0.000042 16 H -0.000563 -0.000290 -0.044481 -0.002379 0.003384 -0.000062 13 14 15 16 1 C -0.006384 -0.055785 -0.006385 0.001082 2 H 0.000398 0.000218 0.000398 -0.000016 3 C -0.020978 -0.018440 0.000461 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093404 -0.021005 -0.010537 7 H -0.000005 -0.020991 0.000959 -0.000563 8 H -0.000011 -0.010536 -0.000563 -0.000290 9 C -0.049731 0.438415 -0.049728 -0.044481 10 H 0.002275 -0.042385 0.002275 -0.002379 11 C 0.397082 -0.112797 0.000555 0.003384 12 H -0.024082 0.003385 -0.000042 -0.000062 13 H 0.474383 0.000553 0.001854 -0.000042 14 C 0.000553 5.372969 0.397071 0.387647 15 H 0.001854 0.397071 0.474427 -0.024085 16 H -0.000042 0.387647 -0.024085 0.471769 Mulliken atomic charges: 1 1 C -0.225047 2 H 0.207333 3 C -0.433367 4 H 0.218412 5 H 0.223829 6 C -0.433386 7 H 0.223830 8 H 0.218399 9 C -0.225063 10 H 0.207325 11 C -0.433363 12 H 0.218418 13 H 0.223832 14 C -0.433375 15 H 0.223824 16 H 0.218398 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017713 2 H 0.000000 3 C 0.008873 4 H 0.000000 5 H 0.000000 6 C 0.008843 7 H 0.000000 8 H 0.000000 9 C -0.017737 10 H 0.000000 11 C 0.008886 12 H 0.000000 13 H 0.000000 14 C 0.008848 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6416 ZZ= -36.8768 XY= -0.0075 XZ= -2.0249 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4086 YY= 3.3219 ZZ= 2.0867 XY= -0.0075 XZ= -2.0249 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0022 ZZZ= -0.0001 XYY= -0.0005 XXY= -0.0011 XXZ= -0.0008 XZZ= -0.0009 YZZ= -0.0004 YYZ= -0.0007 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7002 YYYY= -308.2481 ZZZZ= -86.4924 XXXY= -0.0509 XXXZ= -13.2364 YYYX= -0.0143 YYYZ= -0.0089 ZZZX= -2.6528 ZZZY= -0.0030 XXYY= -111.4829 XXZZ= -73.4723 YYZZ= -68.8252 XXYZ= -0.0043 YYXZ= -4.0240 ZZXY= -0.0029 N-N= 2.317509355461D+02 E-N=-1.001842650534D+03 KE= 2.312266081105D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|13-Dec-2010|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,-0.1060169215,0.6276803116,-0.987675528|H,0.0472492975,1.5189776027,- 0.4049542096|C,-1.3803191928,0.0752841777,-1.0190527059|H,-2.219135142 2,0.6816148149,-0.7251256795|H,-1.6132524314,-0.6490750189,-1.77732999 9|C,1.0040298739,-0.1402801432,-1.3165708246|H,0.913448326,-0.87744074 54,-2.0927386504|H,1.9826869125,0.3017899152,-1.2493087407|C,-0.195781 3055,-1.9958287982,0.1947812824|H,-0.3492686783,-2.8871724132,-0.38781 15515|C,-1.3056384095,-1.2277596136,0.523729074|H,-2.2843381517,-1.669 6525131,0.4565868023|H,-1.2148156969,-0.4905268815,1.2997289962|C,1.07 861374,-1.4435069609,0.2258201737|H,1.31173419,-0.7190984895,0.9840615 752|H,1.9173997301,-2.0499155447,-0.0682081546||Version=IA32W-G03RevE. 01|State=1-A|HF=-231.6193224|RMSD=5.446e-009|RMSF=2.228e-005|Thermal=0 .|Dipole=-0.0001236,0.0001044,-0.0000534|PG=C01 [X(C6H10)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITES Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 13 21:22:06 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Cope Rearrangement\Optimising transition states\Chair TS HF.chk Charge = 0 Multiplicity = 1 C,0,-0.1060169215,0.6276803116,-0.987675528 H,0,0.0472492975,1.5189776027,-0.4049542096 C,0,-1.3803191928,0.0752841777,-1.0190527059 H,0,-2.2191351422,0.6816148149,-0.7251256795 H,0,-1.6132524314,-0.6490750189,-1.777329999 C,0,1.0040298739,-0.1402801432,-1.3165708246 H,0,0.913448326,-0.8774407454,-2.0927386504 H,0,1.9826869125,0.3017899152,-1.2493087407 C,0,-0.1957813055,-1.9958287982,0.1947812824 H,0,-0.3492686783,-2.8871724132,-0.3878115515 C,0,-1.3056384095,-1.2277596136,0.523729074 H,0,-2.2843381517,-1.6696525131,0.4565868023 H,0,-1.2148156969,-0.4905268815,1.2997289962 C,0,1.07861374,-1.4435069609,0.2258201737 H,0,1.31173419,-0.7190984895,0.9840615752 H,0,1.9173997301,-2.0499155447,-0.0682081546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8791 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.677 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7771 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6769 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.777 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6769 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0208 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4576 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.3925 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.4576 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.7771 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.3926 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6771 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.4575 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.7774 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.4575 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1852 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1865 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5145 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0039 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8795 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8151 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8804 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0011 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8152 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1841 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1865 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.5141 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0035 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.878 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8194 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 118.876 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 119.0074 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8129 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0896 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5023 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7858 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -164.4936 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -18.0839 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 35.8104 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -177.7799 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 18.0779 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 164.4967 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 177.7695 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -35.8117 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -164.4994 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -18.0914 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 35.8095 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) -177.7825 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106017 0.627680 -0.987676 2 1 0 0.047249 1.518978 -0.404954 3 6 0 -1.380319 0.075284 -1.019053 4 1 0 -2.219135 0.681615 -0.725126 5 1 0 -1.613252 -0.649075 -1.777330 6 6 0 1.004030 -0.140280 -1.316571 7 1 0 0.913448 -0.877441 -2.092739 8 1 0 1.982687 0.301790 -1.249309 9 6 0 -0.195781 -1.995829 0.194781 10 1 0 -0.349269 -2.887172 -0.387812 11 6 0 -1.305638 -1.227760 0.523729 12 1 0 -2.284338 -1.669653 0.456587 13 1 0 -1.214816 -0.490527 1.299729 14 6 0 1.078614 -1.443507 0.225820 15 1 0 1.311734 -0.719098 0.984062 16 1 0 1.917400 -2.049916 -0.068208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389234 2.121160 0.000000 4 H 2.130049 2.437249 1.075938 0.000000 5 H 2.127303 3.056327 1.074215 1.801378 0.000000 6 C 1.389295 2.121228 2.412489 3.378478 2.705797 7 H 2.127408 3.056426 2.705893 3.756874 2.556531 8 H 2.130103 2.437293 3.378481 4.251393 3.756825 9 C 2.879073 3.573879 2.676945 3.479784 2.777084 10 H 3.573961 4.423989 3.199637 4.043071 2.921899 11 C 2.676956 3.199582 2.020811 2.457606 2.392567 12 H 3.479758 4.043008 2.457553 2.632329 2.546040 13 H 2.777056 2.921791 2.392547 2.546097 3.106796 14 C 2.676890 3.199672 3.146869 4.036779 3.448170 15 H 2.776973 2.921861 3.448284 4.165376 4.023150 16 H 3.479821 4.043249 4.036772 5.000372 4.165208 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075974 1.801452 0.000000 9 C 2.677087 2.777396 3.479967 0.000000 10 H 3.199911 2.922371 4.043473 1.075856 0.000000 11 C 3.147044 3.448619 4.036864 1.389216 2.121132 12 H 4.036884 4.165633 5.000417 2.130024 2.437182 13 H 3.448329 4.023437 4.165259 2.127269 3.056284 14 C 2.020627 2.392368 2.457522 1.389282 2.121217 15 H 2.392200 3.106510 2.545650 2.127347 3.056389 16 H 2.457511 2.545847 2.632447 2.130170 2.437403 11 12 13 14 15 11 C 0.000000 12 H 1.075932 0.000000 13 H 1.074214 1.801417 0.000000 14 C 2.412458 3.378438 2.705785 0.000000 15 H 2.705787 3.756796 2.556432 1.074264 0.000000 16 H 3.378506 4.251425 3.756823 1.075986 1.801437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412471 -0.001198 0.277668 2 1 0 -1.804202 -0.001638 1.279673 3 6 0 -0.976206 -1.206998 -0.256833 4 1 0 -1.299385 -2.126766 0.198387 5 1 0 -0.821926 -1.278755 -1.317487 6 6 0 -0.978220 1.205490 -0.256623 7 1 0 -0.824189 1.277775 -1.317329 8 1 0 -1.302909 2.124626 0.198884 9 6 0 1.412546 0.001085 -0.277613 10 1 0 1.804389 0.001294 -1.279574 11 6 0 0.978236 -1.205433 0.256812 12 1 0 1.302850 -2.124641 -0.198504 13 1 0 0.824049 -1.277464 1.317460 14 6 0 0.976146 1.207025 0.256587 15 1 0 0.821805 1.278967 1.317269 16 1 0 1.299331 2.126782 -0.198764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904232 4.0331285 2.4713060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7509355461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\ Module 3\Cope Rearrangement\Optimising transition states\Chair TS HF.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322415 A.U. after 1 cycles Convg = 0.2343D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03226 -0.95520 -0.87206 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65469 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50790 -0.50750 -0.50301 Alpha occ. eigenvalues -- -0.47900 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14416 0.20669 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34109 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41867 0.53027 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57361 0.87997 0.88834 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98267 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12136 1.14694 1.20023 Alpha virt. eigenvalues -- 1.26120 1.28955 1.29579 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40629 1.41954 1.43383 Alpha virt. eigenvalues -- 1.45967 1.48847 1.61269 1.62732 1.67676 Alpha virt. eigenvalues -- 1.77715 1.95824 2.00055 2.28238 2.30788 Alpha virt. eigenvalues -- 2.75373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303667 0.407689 0.438504 -0.044496 -0.049726 0.438409 2 H 0.407689 0.468752 -0.042391 -0.002380 0.002275 -0.042384 3 C 0.438504 -0.042391 5.372949 0.387650 0.397079 -0.112791 4 H -0.044496 -0.002380 0.387650 0.471758 -0.024087 0.003385 5 H -0.049726 0.002275 0.397079 -0.024087 0.474385 0.000552 6 C 0.438409 -0.042384 -0.112791 0.003385 0.000552 5.372967 7 H -0.049714 0.002274 0.000554 -0.000042 0.001853 0.397068 8 H -0.044496 -0.002379 0.003385 -0.000062 -0.000042 0.387645 9 C -0.052649 0.000010 -0.055769 0.001082 -0.006381 -0.055757 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000217 11 C -0.055764 0.000217 0.093279 -0.010526 -0.020975 -0.018433 12 H 0.001082 -0.000016 -0.010527 -0.000291 -0.000561 0.000187 13 H -0.006384 0.000398 -0.020978 -0.000562 0.000957 0.000460 14 C -0.055785 0.000218 -0.018440 0.000187 0.000460 0.093404 15 H -0.006385 0.000398 0.000461 -0.000011 -0.000005 -0.021005 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010537 7 8 9 10 11 12 1 C -0.049714 -0.044496 -0.052649 0.000010 -0.055764 0.001082 2 H 0.002274 -0.002379 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003385 -0.055769 0.000217 0.093279 -0.010527 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010526 -0.000291 5 H 0.001853 -0.000042 -0.006381 0.000397 -0.020975 -0.000561 6 C 0.397068 0.387645 -0.055757 0.000217 -0.018433 0.000187 7 H 0.474392 -0.024083 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024083 0.471781 0.001082 -0.000016 0.000187 0.000000 9 C -0.006377 0.001082 5.303657 0.407690 0.438500 -0.044500 10 H 0.000397 -0.000016 0.407690 0.468764 -0.042394 -0.002381 11 C 0.000460 0.000187 0.438500 -0.042394 5.372936 0.387653 12 H -0.000011 0.000000 -0.044500 -0.002381 0.387653 0.471749 13 H -0.000005 -0.000011 -0.049731 0.002275 0.397082 -0.024082 14 C -0.020991 -0.010536 0.438415 -0.042385 -0.112797 0.003385 15 H 0.000959 -0.000563 -0.049728 0.002275 0.000555 -0.000042 16 H -0.000563 -0.000290 -0.044481 -0.002379 0.003384 -0.000062 13 14 15 16 1 C -0.006384 -0.055785 -0.006385 0.001082 2 H 0.000398 0.000218 0.000398 -0.000016 3 C -0.020978 -0.018440 0.000461 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093404 -0.021005 -0.010537 7 H -0.000005 -0.020991 0.000959 -0.000563 8 H -0.000011 -0.010536 -0.000563 -0.000290 9 C -0.049731 0.438415 -0.049728 -0.044481 10 H 0.002275 -0.042385 0.002275 -0.002379 11 C 0.397082 -0.112797 0.000555 0.003384 12 H -0.024082 0.003385 -0.000042 -0.000062 13 H 0.474383 0.000553 0.001854 -0.000042 14 C 0.000553 5.372969 0.397071 0.387647 15 H 0.001854 0.397071 0.474427 -0.024085 16 H -0.000042 0.387647 -0.024085 0.471769 Mulliken atomic charges: 1 1 C -0.225046 2 H 0.207333 3 C -0.433367 4 H 0.218412 5 H 0.223828 6 C -0.433386 7 H 0.223830 8 H 0.218399 9 C -0.225063 10 H 0.207325 11 C -0.433363 12 H 0.218418 13 H 0.223832 14 C -0.433375 15 H 0.223824 16 H 0.218398 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017713 2 H 0.000000 3 C 0.008873 4 H 0.000000 5 H 0.000000 6 C 0.008843 7 H 0.000000 8 H 0.000000 9 C -0.017737 10 H 0.000000 11 C 0.008886 12 H 0.000000 13 H 0.000000 14 C 0.008848 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212381 2 H 0.027421 3 C 0.084161 4 H 0.018030 5 H -0.009718 6 C 0.084211 7 H -0.009725 8 H 0.017981 9 C -0.212425 10 H 0.027416 11 C 0.084245 12 H 0.018029 13 H -0.009722 14 C 0.084236 15 H -0.009746 16 H 0.017989 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184960 2 H 0.000000 3 C 0.092473 4 H 0.000000 5 H 0.000000 6 C 0.092467 7 H 0.000000 8 H 0.000000 9 C -0.185009 10 H 0.000000 11 C 0.092552 12 H 0.000000 13 H 0.000000 14 C 0.092478 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6416 ZZ= -36.8768 XY= -0.0075 XZ= -2.0249 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4086 YY= 3.3219 ZZ= 2.0867 XY= -0.0075 XZ= -2.0249 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0022 ZZZ= -0.0001 XYY= -0.0005 XXY= -0.0011 XXZ= -0.0008 XZZ= -0.0009 YZZ= -0.0004 YYZ= -0.0007 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7002 YYYY= -308.2481 ZZZZ= -86.4924 XXXY= -0.0509 XXXZ= -13.2364 YYYX= -0.0143 YYYZ= -0.0089 ZZZX= -2.6528 ZZZY= -0.0030 XXYY= -111.4829 XXZZ= -73.4723 YYZZ= -68.8252 XXYZ= -0.0043 YYXZ= -4.0240 ZZXY= -0.0029 N-N= 2.317509355461D+02 E-N=-1.001842650624D+03 KE= 2.312266081458D+02 Exact polarizability: 64.163 -0.007 70.946 -5.799 -0.005 49.764 Approx polarizability: 63.865 -0.006 69.199 -7.397 -0.006 45.875 Full mass-weighted force constant matrix: Low frequencies --- -817.9897 -3.4578 -0.0009 -0.0006 -0.0004 2.9831 Low frequencies --- 3.1439 209.4952 395.7877 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0410534 2.5577071 0.4528623 Diagonal vibrational hyperpolarizability: -0.0080145 0.0232084 0.0014168 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9897 209.4952 395.7877 Red. masses -- 9.8846 2.2189 6.7638 Frc consts -- 3.8968 0.0574 0.6243 IR Inten -- 5.8500 1.5729 0.0000 Raman Activ -- 0.0001 0.0000 16.9371 Depolar (P) -- 0.2811 0.5335 0.3830 Depolar (U) -- 0.4389 0.6958 0.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1224 421.9256 496.9455 Red. masses -- 4.3764 1.9980 1.8038 Frc consts -- 0.4529 0.2096 0.2625 IR Inten -- 0.0002 6.3543 0.0000 Raman Activ -- 17.2271 0.0004 3.8800 Depolar (P) -- 0.7500 0.7498 0.5427 Depolar (U) -- 0.8571 0.8570 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9561 574.7253 876.0379 Red. masses -- 1.5773 2.6369 1.6027 Frc consts -- 0.2590 0.5132 0.7247 IR Inten -- 1.2922 0.0000 171.5264 Raman Activ -- 0.0000 36.1823 0.0000 Depolar (P) -- 0.7258 0.7495 0.7499 Depolar (U) -- 0.8411 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.4935 905.0247 909.5010 Red. masses -- 1.3911 1.1814 1.1446 Frc consts -- 0.6296 0.5701 0.5578 IR Inten -- 0.0002 30.2523 0.0008 Raman Activ -- 9.7616 0.0000 0.7409 Depolar (P) -- 0.7225 0.6092 0.7500 Depolar (U) -- 0.8389 0.7571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 13 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.19 -0.07 14 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 15 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 16 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.0526 1087.1385 1097.1006 Red. masses -- 1.2974 1.9467 1.2734 Frc consts -- 0.7938 1.3556 0.9031 IR Inten -- 3.4829 0.0000 38.4872 Raman Activ -- 0.0000 36.3478 0.0000 Depolar (P) -- 0.0699 0.1281 0.1629 Depolar (U) -- 0.1307 0.2270 0.2802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 8 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 16 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3365 1135.3249 1137.1426 Red. masses -- 1.0525 1.7027 1.0261 Frc consts -- 0.7604 1.2931 0.7818 IR Inten -- 0.0000 4.3137 2.7703 Raman Activ -- 3.5576 0.0000 0.0000 Depolar (P) -- 0.7500 0.7403 0.2331 Depolar (U) -- 0.8571 0.8507 0.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 0.31 0.27 -0.10 0.23 0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.27 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8111 1221.8892 1247.2019 Red. masses -- 1.2576 1.1708 1.2331 Frc consts -- 1.0053 1.0299 1.1301 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9762 12.5709 7.7130 Depolar (P) -- 0.6641 0.0862 0.7500 Depolar (U) -- 0.7981 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 7 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.07 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.0119 1367.9035 1391.5069 Red. masses -- 1.3423 1.4597 1.8725 Frc consts -- 1.2696 1.6092 2.1362 IR Inten -- 6.1841 2.9475 0.0000 Raman Activ -- 0.0003 0.0000 23.8724 Depolar (P) -- 0.7363 0.6044 0.2107 Depolar (U) -- 0.8482 0.7534 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.40 0.08 0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 16 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9584 1414.3592 1575.2690 Red. masses -- 1.3654 1.9622 1.4004 Frc consts -- 1.6039 2.3127 2.0475 IR Inten -- 0.0002 1.1709 4.9169 Raman Activ -- 26.1152 0.0043 0.0000 Depolar (P) -- 0.7500 0.7472 0.1372 Depolar (U) -- 0.8571 0.8553 0.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.08 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9894 1677.7361 1679.4494 Red. masses -- 1.2439 1.4324 1.2231 Frc consts -- 1.8903 2.3755 2.0326 IR Inten -- 0.0000 0.1977 11.5157 Raman Activ -- 18.3263 0.0001 0.0002 Depolar (P) -- 0.7500 0.6366 0.7490 Depolar (U) -- 0.8571 0.7780 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 7 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6996 1732.0422 3299.3206 Red. masses -- 1.2185 2.5175 1.0603 Frc consts -- 2.0280 4.4498 6.8001 IR Inten -- 0.0001 0.0000 16.9231 Raman Activ -- 18.7514 3.3417 5.5182 Depolar (P) -- 0.7471 0.7500 0.7498 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.24 3 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.02 0.00 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.07 -0.19 0.10 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.02 -0.01 -0.13 6 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.01 -0.04 0.01 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.06 0.01 -0.35 8 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.14 0.41 0.21 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.25 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.02 0.00 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.07 0.19 0.10 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.02 0.01 -0.13 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.01 0.04 0.01 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.06 -0.01 -0.35 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.14 -0.41 0.21 34 35 36 A A A Frequencies -- 3299.9683 3304.1277 3306.2557 Red. masses -- 1.0591 1.0635 1.0571 Frc consts -- 6.7950 6.8405 6.8086 IR Inten -- 2.1463 0.3176 41.7397 Raman Activ -- 42.9811 146.3807 0.9640 Depolar (P) -- 0.7500 0.2730 0.3787 Depolar (U) -- 0.8571 0.4289 0.5494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.04 0.00 0.09 -0.14 0.00 0.36 0.01 0.00 -0.04 3 6 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 4 1 0.14 0.41 -0.21 0.09 0.26 -0.14 -0.12 -0.33 0.17 5 1 -0.07 0.02 0.39 -0.04 0.01 0.20 0.06 -0.02 -0.35 6 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.04 0.01 -0.22 -0.05 -0.01 0.26 -0.05 -0.01 0.32 8 1 -0.07 0.19 0.10 0.11 -0.32 -0.17 0.10 -0.28 -0.15 9 6 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.04 0.00 0.09 0.14 0.00 -0.36 -0.01 0.00 0.04 11 6 -0.01 0.04 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 12 1 0.14 -0.41 -0.21 -0.09 0.27 0.14 0.12 -0.33 -0.17 13 1 -0.06 -0.02 0.39 0.04 0.01 -0.20 -0.06 -0.02 0.35 14 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.04 -0.01 -0.22 0.05 -0.01 -0.25 0.05 -0.01 -0.32 16 1 -0.07 -0.20 0.10 -0.11 -0.32 0.16 -0.10 -0.28 0.15 37 38 39 A A A Frequencies -- 3316.8417 3319.4526 3372.6430 Red. masses -- 1.0877 1.0834 1.1146 Frc consts -- 7.0500 7.0337 7.4700 IR Inten -- 26.6128 0.0047 6.3049 Raman Activ -- 0.0031 321.4274 0.2340 Depolar (P) -- 0.5484 0.1401 0.6217 Depolar (U) -- 0.7083 0.2457 0.7667 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 -0.01 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.08 0.04 -0.04 -0.13 0.06 -0.09 -0.28 0.13 5 1 0.04 -0.01 -0.22 0.04 -0.02 -0.27 -0.06 0.03 0.34 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.37 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.15 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.01 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.08 0.04 0.04 -0.13 -0.06 0.10 -0.28 -0.13 13 1 0.04 0.01 -0.22 -0.04 -0.02 0.27 0.06 0.03 -0.34 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.38 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.30 0.15 40 41 42 A A A Frequencies -- 3378.2805 3378.6199 3383.1504 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4946 7.4896 7.5004 IR Inten -- 0.0124 0.1230 43.1138 Raman Activ -- 124.7590 93.3858 0.2585 Depolar (P) -- 0.6424 0.7492 0.7499 Depolar (U) -- 0.7822 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 -0.01 0.00 0.02 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.05 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.11 0.31 -0.15 0.08 0.24 -0.12 -0.09 -0.28 0.14 5 1 0.06 -0.03 -0.39 0.05 -0.02 -0.33 -0.06 0.03 0.38 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.05 0.01 -0.02 -0.04 7 1 0.05 0.02 -0.30 -0.06 -0.03 0.41 -0.05 -0.03 0.34 8 1 0.08 -0.25 -0.12 -0.11 0.31 0.15 -0.09 0.26 0.12 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.09 0.28 0.13 0.10 -0.28 -0.14 -0.10 0.28 0.14 13 1 -0.06 -0.03 0.34 0.06 0.03 -0.38 -0.06 -0.03 0.38 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.03 0.36 -0.05 0.03 0.37 -0.05 0.03 0.34 16 1 -0.10 -0.29 0.14 -0.09 -0.27 0.13 -0.08 -0.25 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.15356 447.47922 730.27832 X 0.99990 -0.00051 -0.01382 Y 0.00051 1.00000 -0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19356 0.11860 Rotational constants (GHZ): 4.59042 4.03313 2.47131 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.7 (Joules/Mol) 95.77073 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 569.45 603.02 607.06 714.99 (Kelvin) 759.61 826.90 1260.42 1261.08 1302.13 1308.57 1466.19 1564.15 1578.48 1593.21 1633.48 1636.09 1675.90 1758.02 1794.44 1822.95 1968.11 2002.07 2031.49 2034.95 2266.46 2310.66 2413.89 2416.35 2418.15 2492.02 4746.98 4747.91 4753.90 4756.96 4772.19 4775.95 4852.48 4860.59 4861.07 4867.59 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.852 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.890 7.782 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816167D-57 -57.088221 -131.450486 Total V=0 0.129458D+14 13.112129 30.191793 Vib (Bot) 0.217633D-69 -69.662276 -160.403319 Vib (Bot) 1 0.948262D+00 -0.023071 -0.053124 Vib (Bot) 2 0.451717D+00 -0.345133 -0.794699 Vib (Bot) 3 0.419226D+00 -0.377552 -0.869345 Vib (Bot) 4 0.415549D+00 -0.381378 -0.878155 Vib (Bot) 5 0.331622D+00 -0.479356 -1.103759 Vib (Bot) 6 0.303497D+00 -0.517845 -1.192383 Vib (Bot) 7 0.266538D+00 -0.574240 -1.322237 Vib (V=0) 0.345202D+01 0.538074 1.238960 Vib (V=0) 1 0.157201D+01 0.196455 0.452354 Vib (V=0) 2 0.117383D+01 0.069606 0.160273 Vib (V=0) 3 0.115250D+01 0.061639 0.141930 Vib (V=0) 4 0.115014D+01 0.060750 0.139883 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108490D+01 0.035391 0.081490 Vib (V=0) 7 0.106661D+01 0.028004 0.064482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128309D+06 5.108258 11.762199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002038 0.000002284 0.000006236 2 1 0.000002929 0.000001966 -0.000005105 3 6 0.000041107 -0.000002072 -0.000020088 4 1 -0.000032154 0.000011260 0.000034286 5 1 0.000007534 -0.000024462 -0.000004674 6 6 -0.000036983 -0.000055101 0.000001362 7 1 -0.000012860 0.000015557 0.000011850 8 1 0.000017126 -0.000006716 0.000017017 9 6 0.000009252 -0.000021290 -0.000044364 10 1 0.000004841 -0.000003519 0.000003250 11 6 0.000039146 0.000013146 0.000008962 12 1 -0.000044158 -0.000006174 -0.000013837 13 1 0.000004185 0.000023313 0.000002204 14 6 0.000009905 0.000067434 0.000022763 15 1 -0.000011255 -0.000017183 -0.000000820 16 1 -0.000000651 0.000001557 -0.000019043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067434 RMS 0.000022274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047227 RMS 0.000014405 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04728 0.00862 0.01065 0.01342 0.01373 Eigenvalues --- 0.01664 0.02140 0.02442 0.02621 0.03174 Eigenvalues --- 0.03310 0.03568 0.04084 0.04271 0.04639 Eigenvalues --- 0.04710 0.08258 0.09001 0.11809 0.12432 Eigenvalues --- 0.12506 0.12599 0.13011 0.13477 0.15932 Eigenvalues --- 0.16007 0.18256 0.19581 0.31869 0.35363 Eigenvalues --- 0.35769 0.36310 0.36317 0.37520 0.38645 Eigenvalues --- 0.38986 0.39280 0.39703 0.40194 0.48197 Eigenvalues --- 0.48823 0.512961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.13947 -0.13952 0.00003 -0.13741 R6 R7 R8 R9 R10 1 0.05195 0.13741 -0.05201 0.01565 0.01126 R11 R12 R13 R14 R15 1 -0.13742 -0.37800 -0.19680 -0.09494 -0.19680 R16 R17 R18 R19 R20 1 0.05194 -0.09494 -0.01127 -0.01566 0.13747 R21 R22 R23 R24 R25 1 0.37806 0.09485 0.19682 -0.05195 0.09488 R26 R27 R28 R29 R30 1 0.19686 0.00000 0.13946 -0.13951 0.01564 R31 R32 R33 A1 A2 1 0.01126 -0.01126 -0.01566 -0.02054 0.02052 A3 A4 A5 A6 A7 1 0.00002 -0.06344 -0.06776 -0.01762 0.06779 A8 A9 A10 A11 A12 1 0.06345 0.01761 -0.02054 0.02053 0.00000 A13 A14 A15 A16 A17 1 -0.06343 -0.06775 -0.01762 0.06779 0.06347 A18 D1 D2 D3 D4 1 0.01760 0.16210 -0.11635 0.16616 -0.11229 D5 D6 D7 D8 D9 1 -0.11640 0.16208 -0.11232 0.16616 0.16207 D10 D11 D12 D13 D14 1 -0.11638 0.16613 -0.11232 -0.11636 0.16210 D15 D16 1 -0.11227 0.16619 Angle between quadratic step and forces= 65.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027206 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62527 -0.00001 0.00000 0.00006 0.00006 2.62534 R3 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R4 5.44066 0.00002 0.00000 -0.00012 -0.00012 5.44054 R5 5.05871 0.00000 0.00000 -0.00037 -0.00037 5.05834 R6 5.24788 -0.00001 0.00000 -0.00035 -0.00035 5.24753 R7 5.05859 -0.00001 0.00000 -0.00024 -0.00024 5.05834 R8 5.24772 -0.00001 0.00000 -0.00019 -0.00019 5.24753 R9 2.03323 0.00005 0.00000 0.00010 0.00010 2.03333 R10 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R11 5.05869 0.00000 0.00000 -0.00035 -0.00035 5.05834 R12 3.81878 0.00000 0.00000 -0.00072 -0.00072 3.81806 R13 4.64410 -0.00001 0.00000 -0.00079 -0.00079 4.64331 R14 4.52126 0.00000 0.00000 -0.00056 -0.00056 4.52070 R15 4.64420 -0.00001 0.00000 -0.00089 -0.00089 4.64331 R16 5.24793 -0.00001 0.00000 -0.00040 -0.00040 5.24753 R17 4.52130 0.00000 0.00000 -0.00060 -0.00060 4.52070 R18 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R19 2.03330 0.00003 0.00000 0.00003 0.00003 2.03333 R20 5.05896 -0.00002 0.00000 -0.00062 -0.00062 5.05834 R21 3.81843 -0.00001 0.00000 -0.00037 -0.00037 3.81806 R22 4.52060 0.00002 0.00000 0.00010 0.00010 4.52070 R23 4.64402 -0.00002 0.00000 -0.00071 -0.00071 4.64331 R24 5.24852 -0.00002 0.00000 -0.00099 -0.00099 5.24753 R25 4.52092 0.00002 0.00000 -0.00022 -0.00022 4.52070 R26 4.64404 -0.00002 0.00000 -0.00073 -0.00073 4.64331 R27 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62524 0.00001 0.00000 0.00010 0.00010 2.62534 R29 2.62536 0.00001 0.00000 -0.00003 -0.00003 2.62534 R30 2.03322 0.00005 0.00000 0.00011 0.00011 2.03333 R31 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R32 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R33 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06272 0.00001 0.00000 0.00011 0.00011 2.06283 A2 2.06274 0.00001 0.00000 0.00008 0.00008 2.06283 A3 2.10337 -0.00002 0.00000 -0.00023 -0.00023 2.10314 A4 2.07701 0.00001 0.00000 0.00007 0.00007 2.07707 A5 2.07484 0.00000 0.00000 -0.00009 -0.00009 2.07474 A6 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 A7 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A8 2.07696 0.00000 0.00000 0.00011 0.00011 2.07707 A9 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A10 2.06270 0.00002 0.00000 0.00013 0.00013 2.06283 A11 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A12 2.10337 -0.00003 0.00000 -0.00023 -0.00023 2.10314 A13 2.07700 0.00001 0.00000 0.00007 0.00007 2.07707 A14 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07474 A15 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A16 2.07478 0.00000 0.00000 -0.00003 -0.00003 2.07474 A17 2.07707 -0.00001 0.00000 0.00000 0.00000 2.07707 A18 1.98641 0.00001 0.00000 0.00010 0.00010 1.98651 D1 0.31572 -0.00001 0.00000 -0.00016 -0.00016 0.31556 D2 2.87111 0.00001 0.00000 -0.00007 -0.00007 2.87103 D3 3.10295 -0.00002 0.00000 -0.00026 -0.00026 3.10268 D4 -0.62485 0.00000 0.00000 -0.00018 -0.00018 -0.62503 D5 -2.87095 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D6 -0.31562 0.00000 0.00000 0.00006 0.00006 -0.31556 D7 0.62501 0.00001 0.00000 0.00002 0.00002 0.62503 D8 -3.10285 0.00000 0.00000 0.00016 0.00016 -3.10268 D9 0.31552 -0.00001 0.00000 0.00005 0.00005 0.31556 D10 2.87101 0.00001 0.00000 0.00003 0.00003 2.87103 D11 3.10266 -0.00001 0.00000 0.00002 0.00002 3.10268 D12 -0.62503 0.00001 0.00000 0.00000 0.00000 -0.62503 D13 -2.87106 0.00000 0.00000 0.00002 0.00002 -2.87103 D14 -0.31575 0.00000 0.00000 0.00019 0.00019 -0.31556 D15 0.62499 0.00000 0.00000 0.00004 0.00004 0.62503 D16 -3.10289 0.00000 0.00000 0.00021 0.00021 -3.10268 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-6.233341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(1,11) 2.677 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6769 -DE/DX = 0.0 ! ! R8 R(1,15) 2.777 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6769 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0208 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4576 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3925 -DE/DX = 0.0 ! ! R15 R(4,11) 2.4576 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3926 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6771 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,16) 2.4575 -DE/DX = 0.0 ! ! R24 R(7,9) 2.7774 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R26 R(8,14) 2.4575 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1852 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1865 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5145 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0039 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8795 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8151 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8804 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0011 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8152 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1841 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1865 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.5141 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.0035 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.878 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8194 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.876 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0074 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8129 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0896 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5023 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7858 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8014 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.4936 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0839 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8104 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7799 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0779 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.4967 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7695 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8117 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -164.4994 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -18.0914 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 35.8095 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -177.7825 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|13-Dec-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.1060169215,0.6276803116,-0.987675528|H,0.0472492975,1.51897760 27,-0.4049542096|C,-1.3803191928,0.0752841777,-1.0190527059|H,-2.21913 51422,0.6816148149,-0.7251256795|H,-1.6132524314,-0.6490750189,-1.7773 29999|C,1.0040298739,-0.1402801432,-1.3165708246|H,0.913448326,-0.8774 407454,-2.0927386504|H,1.9826869125,0.3017899152,-1.2493087407|C,-0.19 57813055,-1.9958287982,0.1947812824|H,-0.3492686783,-2.8871724132,-0.3 878115515|C,-1.3056384095,-1.2277596136,0.523729074|H,-2.2843381517,-1 .6696525131,0.4565868023|H,-1.2148156969,-0.4905268815,1.2997289962|C, 1.07861374,-1.4435069609,0.2258201737|H,1.31173419,-0.7190984895,0.984 0615752|H,1.9173997301,-2.0499155447,-0.0682081546||Version=IA32W-G03R evE.01|State=1-A|HF=-231.6193224|RMSD=2.343e-009|RMSF=2.227e-005|ZeroP oint=0.1526204|Thermal=0.1579807|Dipole=-0.0001237,0.0001047,-0.000053 6|DipoleDeriv=0.0241315,0.0423677,-0.0293482,-0.0022671,-0.2949595,0.2 138259,0.002878,0.5711313,-0.3663158,0.0284622,-0.0297673,-0.0023742,- 0.0153178,-0.020394,-0.0852487,-0.0128476,-0.2010988,0.0741945,0.01698 14,-0.1485239,0.0124116,-0.0257339,0.1258657,0.0495735,0.1594255,-0.09 82504,0.1096352,-0.0532426,0.0748714,0.0008604,0.1277984,0.0380414,-0. 0337344,-0.0346371,-0.051108,0.069291,0.019153,0.0255516,-0.0147345,-0 .028749,-0.0083801,-0.0866975,-0.0471511,-0.0371098,-0.0399269,0.01331 69,0.1403478,0.0242918,0.0543363,0.0925201,0.0386104,-0.14921,-0.10633 95,0.1467972,0.0243585,-0.0402393,-0.018378,0.0010151,-0.005123,-0.090 1833,0.0235128,-0.0353499,-0.0484111,-0.0730985,-0.0646764,0.0273199,- 0.110972,0.0723547,-0.0060858,0.0579625,-0.0418315,0.0546857,0.0240331 ,0.0425863,-0.0294314,-0.0020645,-0.2949221,0.213763,0.0030319,0.57110 27,-0.3663861,0.0284534,-0.0298412,-0.0023735,-0.0153581,-0.0204356,-0 .0852397,-0.0128486,-0.201114,0.0742294,0.013273,0.1402905,0.0242933,0 .0540432,0.0926512,0.0385158,-0.1492031,-0.1063892,0.1468107,-0.073063 1,-0.0646417,0.0273429,-0.110939,0.072422,-0.0061028,0.0580064,-0.0418 548,0.0547269,0.0243706,-0.0402551,-0.0183979,0.0010277,-0.0051733,-0. 0901437,0.023462,-0.0353214,-0.0483621,0.0170323,-0.1485174,0.0123974, -0.0258208,0.1259483,0.0496331,0.1593926,-0.0983019,0.1097269,0.019106 3,0.0255495,-0.0147534,-0.0287976,-0.0083876,-0.0867781,-0.0471706,-0. 0370862,-0.0399575,-0.0532681,0.0748975,0.0008737,0.1277989,0.0379718, -0.0337075,-0.0346036,-0.0510787,0.0692621|Polar=70.4572892,-1.1216638 ,64.9356634,-3.100926,-4.6399071,49.4803149|PolarDeriv=1.4648343,1.399 7056,-0.2279159,3.5864709,-0.9004107,-1.1666433,-0.0415046,-0.0633949, 9.1481286,-0.964554,-5.9190337,-0.5109997,1.7824761,-0.7594446,-6.2274 883,-0.7646587,1.4491759,-1.3182778,0.4359422,1.6598005,0.8772171,0.48 44982,0.2733156,0.1294292,0.5825531,0.7192257,7.1286737,0.1197537,2.09 93623,0.28294,-0.0692999,0.5086568,4.1117594,0.4071804,2.5433707,1.725 995,-0.0571075,-0.812306,-3.6342004,-3.7339771,2.0168948,0.0456274,1.3 253059,0.2695757,-6.0982474,1.1870446,1.5542918,4.0934048,-4.7649562,2 .7661292,6.3567868,-0.8197493,0.9292388,-3.1427379,-6.9919937,3.358860 8,-1.5948444,0.0616972,-0.315697,-0.2782345,2.6910092,-3.2411934,3.439 4601,-0.3655541,0.0890472,-0.5117479,1.1486467,-0.8829115,-0.282861,-1 .5454864,0.8412188,0.7948084,-2.3834674,-0.4721431,-0.0628267,-1.82719 99,-0.2972521,-0.730746,-1.2078984,-1.1702084,-1.1710197,-1.0785935,-1 .5801995,-2.0295274,-0.9547169,-0.6842855,-1.1812868,-2.1525006,-1.662 7469,-4.3393566,-2.9665979,-0.6306146,4.3360691,-3.0621869,-0.5299483, 1.5975659,1.2049615,-1.0211111,-6.5775287,0.5283103,1.9916095,4.118077 2,-4.1710683,-0.2950799,5.9013825,2.2043582,1.3508969,-4.1207753,1.067 3034,-0.4777431,-0.3281822,-1.5438878,-0.0906803,-0.0659004,-0.7042602 ,0.7314253,-1.4973549,0.7117674,-2.0089362,-2.5564576,-0.3612718,0.207 977,-1.3167858,1.1719127,-2.1158809,-5.2778289,8.4585015,2.8176786,0.8 205166,-1.3822556,-0.2596135,0.5728637,2.3405972,2.6306448,2.1598191,- 0.3598923,-0.6421834,-0.5743014,0.166918,0.02563,-0.7425283,1.7236901, 0.4384749,-0.0962248,-1.4558059,-1.4006145,0.2359621,-3.5869283,0.8931 313,1.1764823,0.0409907,0.0670727,-9.1477437,0.9646259,5.9200017,0.509 2873,-1.7817927,0.7598689,6.2282312,0.7685332,-1.4502535,1.3168746,-0. 4361038,-1.6602849,-0.8787812,-0.4844835,-0.2737199,-0.1293499,-0.5827 009,-0.720491,-7.1297267,-0.1197137,-2.0987394,-0.2826247,0.0691203,-0 .5089996,-4.1116117,-0.4077779,-2.5430174,-1.7253632,2.9632511,0.63197 17,-4.3410291,3.0623453,0.5333967,-1.6025097,-1.2002509,1.0175528,6.58 56993,-0.5299601,-2.0015894,-4.107666,4.1703755,0.2948659,-5.9087799,- 2.2066546,-1.3428196,4.1178132,-8.4585801,-2.8164212,-0.8196097,1.3831 12,0.2595163,-0.5729613,-2.3399256,-2.6296287,-2.1588672,0.359935,0.64 29833,0.573914,-0.1661665,-0.0254877,0.7437679,-1.7234225,-0.4389508,0 .0967951,-1.0664847,0.4779043,0.3286199,1.5432428,0.0909014,0.0666017, 0.7035278,-0.7307371,1.4972306,-0.7113639,2.0095375,2.5557968,0.361256 9,-0.2079969,1.3179662,-1.1705752,2.1148497,5.2769126,0.0504832,0.8113 398,3.6306276,3.7339671,-2.0133207,-0.0513188,-1.3303326,-0.2709952,6. 0901716,-1.1858886,-1.5455675,-4.1019586,4.7651107,-2.7664984,-6.35051 8,0.8159501,-0.9362736,3.1492301,2.3842637,0.4722705,0.0628423,1.82788 18,0.2975282,0.730947,1.2088397,1.1705397,1.1714402,1.0783018,1.579380 2,2.0298347,0.954561,0.6842868,1.1804604,2.1533351,1.663477,4.3381295, 6.9915614,-3.3594044,1.5955349,-0.0622965,0.3159581,0.2781467,-2.69091 19,3.2417232,-3.4401349,0.3657816,-0.0899645,0.5120285,-1.1491929,0.88 32896,0.2815055,1.5458654,-0.84076,-0.7959941|HyperPolar=-0.0204766,0. 0159541,0.0016176,-0.0092177,-0.0033686,0.0067471,0.0083452,-0.0010728 ,-0.0061106,-0.0032369|PG=C01 [X(C6H10)]|NImag=1||0.71968910,0.0228741 3,0.64726262,-0.02606589,0.23622677,0.34063114,-0.07670926,-0.03576717 ,-0.02082060,0.07969145,-0.03456338,-0.26196517,-0.13859695,0.03864079 ,0.27967109,-0.02169865,-0.14825034,-0.13735775,0.02184552,0.16030071, 0.13242604,-0.32581298,-0.11188333,-0.02363373,-0.00336047,-0.00046222 ,0.00244460,0.76390091,-0.03083633,-0.15292671,-0.04935468,-0.03052689 ,-0.00816204,-0.00169778,-0.02241622,0.45991720,-0.07332611,-0.0393467 9,-0.07959977,-0.02305978,-0.00980469,0.00278634,0.03237890,0.31830483 ,0.34687031,-0.02057031,0.02535142,0.00968751,0.00122750,-0.00037285,- 0.00028321,-0.24766040,0.12745943,0.06542317,0.26465557,-0.02202681,0. 01499583,0.00499380,0.00098741,-0.00052519,0.00292790,0.14159524,-0.15 414834,-0.06436464,-0.14296995,0.16103802,0.00841735,-0.00130665,0.000 01644,-0.00050995,0.00294598,-0.00331251,0.05752233,-0.06372817,-0.070 08752,-0.07213864,0.06187552,0.07410776,-0.00278286,-0.02578224,-0.026 39706,-0.00506664,-0.00149180,-0.00054591,-0.08084863,-0.04211015,-0.0 4011183,0.00843259,0.01829193,0.02103833,0.08003918,-0.01209593,-0.012 22642,-0.01159108,-0.00319809,0.00251949,-0.00352514,-0.03716046,-0.18 806192,-0.16079756,-0.00582072,-0.01148935,-0.01363007,0.04953284,0.21 241497,0.01481829,0.00317588,0.00331359,0.00151131,-0.00177148,0.00494 482,-0.05355348,-0.17183784,-0.19819434,-0.00237121,-0.00444304,-0.004 03114,0.04784278,0.16647448,0.21506288,-0.26295107,0.11979722,0.063066 80,0.00637036,-0.00467389,-0.00371895,-0.07171067,-0.01674703,0.041676 44,-0.00519527,-0.00184820,-0.00310693,0.00106387,0.00490320,-0.004813 70,0.74941712,0.03985234,-0.18073529,-0.06670171,0.02701197,-0.0130564 6,-0.00843128,0.03538456,0.07668956,-0.04052606,-0.00445305,-0.0028173 9,0.00388152,-0.00012535,-0.00653962,0.00933060,0.04693507,0.44730637, 0.11192295,-0.08568944,-0.11450994,0.02060605,-0.01333508,-0.00204262, -0.02130138,-0.02830701,0.03273111,-0.00070263,-0.00148349,0.00179666, -0.00055700,0.00517419,-0.00518960,-0.07397754,0.31935305,0.37368695,0 .00599223,0.02302225,0.02370283,-0.00389729,0.00220675,0.00216729,0.00 152282,0.00098200,-0.00017487,0.00013188,-0.00006786,-0.00057222,-0.00 045042,-0.00031693,-0.00064367,-0.07036679,-0.02336313,-0.02248946,0.0 6760089,0.00526107,-0.01827672,-0.01838389,0.00338865,0.00157902,-0.00 460353,-0.00481540,-0.00576712,0.00634933,0.00004330,-0.00005405,0.000 34058,0.00060669,0.00216320,-0.00074107,-0.02517940,-0.19081728,-0.163 94103,0.01966936,0.21780943,-0.01455121,-0.00035552,0.00059097,0.00049 045,-0.00215117,0.00471120,0.00463872,0.00833227,-0.00642460,0.0000378 8,-0.00032671,0.00099124,0.00070103,-0.00074655,0.00030087,-0.01132404 ,-0.17805191,-0.20581099,0.02077524,0.17271628,0.22201221,-0.02284516, -0.01817344,-0.00328553,0.00123676,0.00076746,-0.00031350,-0.00265772, 0.00528436,0.00166062,-0.00120551,-0.00073323,0.00000703,0.00030621,-0 .00002042,0.00007483,-0.31352510,-0.11104603,-0.01739377,-0.00014531,0 .00024132,0.00055142,0.33704653,0.02932288,0.01430610,-0.00021205,-0.0 0055061,-0.00048867,0.00312103,0.00150555,-0.00401976,-0.00214351,0.00 099441,0.00013533,-0.00004207,-0.00006183,-0.00005035,-0.00033252,-0.1 2473104,-0.10796470,-0.02290665,-0.02140562,-0.00837705,0.00034301,0.1 2266699,0.11241261,-0.00209540,0.00509961,0.00297912,-0.00011799,0.002 76648,-0.00335489,0.00491405,0.00190858,0.00045954,0.00058110,0.000121 68,0.00107455,0.00079500,0.00022336,0.00081252,-0.00982866,-0.02713940 ,-0.05034634,-0.02464050,-0.01016124,0.00143378,0.01890795,0.01968670, 0.05028350,-0.10341594,0.00964219,0.01363596,-0.00086414,0.00009072,0. 00019181,0.04470965,0.09448552,-0.07082378,0.00007639,-0.00271936,0.00 578418,0.00072799,-0.00748397,0.01017776,0.04527803,-0.10352734,0.0604 5904,0.00014891,0.00848847,-0.01054914,-0.00068213,0.00321214,-0.00632 910,0.71970766,0.00965796,-0.01409541,0.01070481,0.00016080,0.00043006 ,0.00032830,-0.00671010,-0.02959953,0.01755862,-0.00026049,0.00077627, -0.00080574,0.00049610,0.00263326,-0.00236323,-0.00256929,-0.01204859, 0.00514093,-0.00055493,0.00128724,-0.00034966,0.00032894,0.00019101,0. 00022839,0.02279758,0.64735092,0.01365056,0.01070568,-0.00448151,0.000 14184,-0.00024442,0.00041652,-0.01192458,0.00052512,0.00541461,-0.0008 4236,0.00185152,-0.00295308,-0.00249003,0.00412627,-0.00103767,0.00173 945,0.02401529,-0.01269258,0.00288885,0.00164778,0.00089090,0.00060227 ,0.00099099,-0.00160995,-0.02616471,0.23621884,0.34057449,-0.00086421, 0.00016114,0.00014184,-0.00007397,0.00002864,-0.00001196,0.00063191,0. 00024686,-0.00044550,0.00002091,-0.00024655,0.00015957,0.00006997,0.00 007202,-0.00021756,0.00062642,-0.00034027,0.00020314,0.00006424,-0.000 16547,0.00032683,0.00003174,0.00025665,-0.00010057,-0.07672705,-0.0358 2413,-0.02084802,0.07970943,0.00008980,0.00043033,-0.00024496,0.000028 71,-0.00014706,0.00028151,-0.00036468,-0.00007487,-0.00101627,0.000026 00,0.00007232,0.00017516,0.00004238,0.00007915,0.00071449,-0.00003066, -0.00005107,-0.00111603,0.00013224,0.00009225,0.00065378,0.00002554,0. 00002667,0.00019863,-0.03461182,-0.26198504,-0.13857133,0.03869278,0.2 7969805,0.00019300,0.00032793,0.00041723,-0.00001189,0.00028162,-0.000 37443,0.00024101,0.00008513,0.00045903,0.00002436,0.00005114,0.0001040 7,0.00019786,-0.00042631,0.00001049,-0.00026458,0.00020270,0.00044148, -0.00028298,-0.00035299,0.00000230,0.00000434,-0.00001020,0.00013889,- 0.02171960,-0.14822598,-0.13731526,0.02186771,0.16027393,0.13238106,0. 04528130,-0.00255653,0.00173814,0.00062721,-0.00003096,-0.00026335,-0. 05131332,-0.04741770,0.03690089,-0.00035438,0.00792065,-0.01257502,-0. 00142306,0.00761578,-0.00877651,-0.02718295,0.04150551,-0.02330898,0.0 0047774,-0.00344977,0.00492066,0.00082590,-0.00203479,0.00341230,-0.26 303493,0.11988213,0.06311041,0.00637507,-0.00467857,-0.00372023,0.7495 9040,-0.10352616,-0.01206620,0.02400435,-0.00033952,-0.00005044,0.0002 0161,0.05115705,0.07146780,-0.08361442,0.00036808,-0.01000670,0.015810 54,0.00148777,-0.00527652,0.00599287,0.04149887,-0.07347229,0.03785134 ,-0.00023378,0.00512698,-0.00678453,-0.00062805,0.00218779,-0.00519345 ,0.03995486,-0.18082347,-0.06674422,0.02701593,-0.01306591,-0.00843689 ,0.04690506,0.44751195,0.06047634,0.00515490,-0.01269347,0.00020309,-0 .00111789,0.00044311,-0.03300123,-0.06498848,0.01774535,0.00088744,0.0 0104777,-0.00318569,-0.00157408,0.01723698,-0.02009865,-0.02331454,0.0 3786264,-0.01960841,0.00007742,-0.00276014,0.00394900,0.00015247,-0.00 128382,0.00317676,0.11198437,-0.08574994,-0.11452886,0.02060296,-0.013 33877,-0.00204386,-0.07402145,0.31945654,0.37364276,-0.00068332,0.0003 2852,0.00060290,0.00003160,0.00002562,0.00000415,0.00122214,0.00150378 ,-0.00175576,0.00034540,-0.00039355,0.00018388,0.00011063,0.00010682,0 .00072482,0.00082631,-0.00062963,0.00015324,-0.00004712,0.00003440,-0. 00009883,-0.00001837,0.00003527,-0.00002265,-0.02284646,-0.01816863,-0 .00328078,0.00123694,0.00076737,-0.00031399,-0.31364400,-0.11105439,-0 .01737003,0.33716975,0.00321371,0.00019225,0.00098870,0.00025675,0.000 02677,-0.00000990,-0.00912060,-0.00858131,0.00339679,0.00010375,-0.000 35973,-0.00068814,-0.00024318,0.00107628,-0.00053373,-0.00203534,0.002 18984,-0.00128365,0.00005608,-0.00020535,0.00029053,0.00003533,-0.0002 8805,0.00032980,0.02933040,0.01430650,-0.00021903,-0.00054966,-0.00048 887,0.00312307,-0.12474176,-0.10793927,-0.02289441,0.12267224,0.112381 23,-0.00633197,0.00022545,-0.00160899,-0.00010103,0.00019872,0.0001387 8,0.01393287,0.01325283,-0.00618853,-0.00008586,-0.00060168,0.00121267 ,0.00072293,-0.00117250,0.00100087,0.00341328,-0.00519683,0.00317674,- 0.00005120,0.00045308,-0.00062905,-0.00002265,0.00032986,-0.00044992,- 0.00209346,0.00510057,0.00298388,-0.00011840,0.00276786,-0.00335837,-0 .00980068,-0.02712999,-0.05032964,0.01887894,0.01967340,0.05026279,0.0 0014940,-0.00055540,0.00289062,0.00006437,0.00013240,-0.00028293,-0.00 078057,-0.00076890,-0.00018489,-0.00019344,0.00031763,-0.00061721,-0.0 0006029,0.00030230,0.00015695,0.00047751,-0.00023366,0.00007746,0.0000 0079,0.00002097,-0.00010951,-0.00004717,0.00005596,-0.00005112,0.00599 785,0.02303163,0.02369680,-0.00389645,0.00220779,0.00216854,-0.0703738 4,-0.02342207,-0.02254473,-0.00014982,-0.02141446,-0.02463661,0.067606 87,0.00848605,0.00128851,0.00165283,-0.00016559,0.00009260,-0.00035314 ,-0.00381005,-0.00404538,0.01853167,-0.00017744,0.00105391,-0.00101270 ,-0.00015496,-0.00105079,0.00131779,-0.00344815,0.00512504,-0.00275839 ,0.00002097,-0.00051519,0.00058882,0.00003419,-0.00020514,0.00045268,0 .00525382,-0.01828666,-0.01838896,0.00338870,0.00157841,-0.00460647,-0 .02523317,-0.19092357,-0.16399750,0.00024097,-0.00837414,-0.01015505,0 .01972893,0.21791847,-0.01054836,-0.00035053,0.00088640,0.00032697,0.0 0065432,0.00000253,0.00478073,0.00504367,-0.02197679,-0.00051386,-0.00 048847,0.00132799,-0.00007769,0.00128187,-0.00069676,0.00491987,-0.006 78411,0.00394816,-0.00010952,0.00058900,-0.00066196,-0.00009863,0.0002 9033,-0.00062871,-0.01455380,-0.00035947,0.00059198,0.00049204,-0.0021 5315,0.00471470,-0.01137432,-0.17810878,-0.20580655,0.00055217,0.00034 674,0.00143943,0.02082666,0.17277934,0.22199391,0.04471616,-0.00669427 ,-0.01193001,0.00063184,-0.00036572,0.00024277,-0.02806769,-0.03829554 ,0.03108885,0.00034948,0.00190614,-0.00355146,-0.00012349,0.00348831,- 0.00497144,-0.05134845,0.05116887,-0.03300123,-0.00077950,-0.00381124, 0.00478222,0.00122319,-0.00912625,0.01393806,-0.32572793,-0.11184078,- 0.02356911,-0.00336546,-0.00046318,0.00244508,-0.07171680,0.03539282,- 0.02129945,-0.00265461,0.00150425,0.00491671,0.00152317,-0.00481454,0. 00463882,0.76378277,0.09449254,-0.02958946,0.00053448,0.00024728,-0.00 007581,0.00008580,-0.03829250,-0.05902294,0.04290780,-0.00034003,0.001 81107,-0.00459832,-0.00050170,0.00452506,-0.00584689,-0.04741308,0.071 48214,-0.06499012,-0.00076760,-0.00404841,0.00504724,0.00150332,-0.008 58337,0.01325163,-0.03079399,-0.15290658,-0.04932434,-0.03052686,-0.00 815802,-0.00169055,-0.01674114,0.07668527,-0.02831983,0.00528505,-0.00 402115,0.00190893,0.00098203,-0.00576528,0.00833322,-0.02240872,0.4598 1962,-0.07082750,0.01754792,0.00540830,-0.00044563,-0.00101557,0.00045 786,0.03108471,0.04290803,-0.03317830,0.00031876,-0.00178607,0.0040346 6,0.00043327,-0.00364985,0.00514764,0.03689689,-0.08363277,0.01771888, -0.00018677,0.01854182,-0.02198741,-0.00175644,0.00339147,-0.00618272, -0.07324250,-0.03929473,-0.07957891,-0.02305518,-0.00979963,0.00279091 ,0.04167889,-0.04051932,0.03273449,0.00165935,-0.00214499,0.00046186,- 0.00017428,0.00634922,-0.00642609,0.03232381,0.31819730,0.34680690,0.0 0072951,0.00049595,-0.00249116,0.00006982,0.00004239,0.00019807,-0.000 12381,-0.00050222,0.00043391,-0.00003499,-0.00001331,-0.00001682,0.000 03996,0.00002676,0.00003913,-0.00142398,0.00148908,-0.00157754,-0.0000 5996,-0.00015491,-0.00007785,0.00011127,-0.00024363,0.00072380,-0.0027 8997,-0.02577924,-0.02639685,-0.00506667,-0.00149103,-0.00054451,0.001 06294,-0.00012495,-0.00055728,0.00030616,-0.00006193,0.00079551,-0.000 45034,0.00060692,0.00070100,-0.08087333,-0.04212979,-0.04012225,0.0800 6849,-0.00748404,0.00263085,0.00412714,0.00007217,0.00007948,-0.000426 64,0.00348772,0.00452574,-0.00364963,0.00004835,-0.00020023,0.00044774 ,0.00002673,-0.00051618,0.00057390,0.00761874,-0.00528023,0.01724775,0 .00030240,-0.00105116,0.00128226,0.00010737,0.00107709,-0.00117182,-0. 01210152,-0.01222630,-0.01158500,-0.00319796,0.00251788,-0.00352202,0. 00490419,-0.00653844,0.00517297,-0.00002043,-0.00005053,0.00022356,-0. 00031700,0.00216322,-0.00074744,-0.03717721,-0.18801072,-0.16073447,0. 04955354,0.21237096,0.01018337,-0.00236209,-0.00103807,-0.00021770,0.0 0071431,0.00001060,-0.00497264,-0.00585021,0.00514958,0.00000189,0.000 28992,-0.00064615,0.00003921,0.00057413,-0.00069957,-0.00878394,0.0060 0319,-0.02011831,0.00015697,0.00131826,-0.00069679,0.00072511,-0.00053 403,0.00100158,0.01482343,0.00318019,0.00331565,0.00151293,-0.00176907 ,0.00494181,-0.00481639,0.00933202,-0.00519025,0.00007485,-0.00033276, 0.00081301,-0.00064398,-0.00074087,0.00030089,-0.05356810,-0.17177244, -0.19810947,0.04785676,0.16639229,0.21499998,0.00007740,-0.00026045,-0 .00084263,0.00002088,0.00002603,0.00002426,0.00034885,-0.00034097,0.00 031974,-0.00002543,-0.00000018,-0.00002444,-0.00003501,0.00004851,0.00 000171,-0.00035535,0.00037107,0.00088765,-0.00019311,-0.00017804,-0.00 051385,0.00034487,0.00010393,-0.00008626,-0.02055793,0.02535245,0.0096 8625,0.00122719,-0.00037268,-0.00028411,-0.00519729,-0.00445151,-0.000 70129,-0.00120520,0.00099442,0.00058162,0.00013195,0.00004335,0.000037 93,-0.24756933,0.12740518,0.06541486,0.00843490,-0.00582308,-0.0023717 7,0.26455260,-0.00271784,0.00077489,0.00185245,-0.00024667,0.00007234, 0.00005089,0.00190546,0.00180964,-0.00178548,-0.00000020,-0.00028177,0 .00033482,-0.00001324,-0.00020026,0.00028980,0.00792297,-0.01001003,0. 00104365,0.00031780,0.00105419,-0.00048816,-0.00039365,-0.00035951,-0. 00060162,-0.02201771,0.01499632,0.00499581,0.00098817,-0.00052422,0.00 292590,-0.00184893,-0.00281698,-0.00148103,-0.00073342,0.00013553,0.00 012180,-0.00006815,-0.00005401,-0.00032653,0.14153705,-0.15414141,-0.0 6435836,0.01828638,-0.01149142,-0.00444283,-0.14291802,0.16103670,0.00 578322,-0.00080278,-0.00295370,0.00015933,0.00017513,0.00010441,-0.003 55088,-0.00459628,0.00403398,-0.00002434,0.00033485,-0.00044996,-0.000 01681,0.00044779,-0.00064596,-0.01257984,0.01581507,-0.00318118,-0.000 61741,-0.00101225,0.00132834,0.00018449,-0.00068853,0.00121228,0.00841 953,-0.00131189,0.00000980,-0.00050981,0.00294386,-0.00331006,-0.00310 437,0.00388233,0.00179391,0.00000776,-0.00004242,0.00107448,-0.0005717 5,0.00034072,0.00099088,0.05751448,-0.06372391,-0.07009858,0.02103609, -0.01363059,-0.00403448,-0.07212968,0.06186891,0.07412583||-0.00000204 ,-0.00000228,-0.00000624,-0.00000293,-0.00000197,0.00000511,-0.0000411 1,0.00000207,0.00002009,0.00003215,-0.00001126,-0.00003429,-0.00000753 ,0.00002446,0.00000467,0.00003698,0.00005510,-0.00000136,0.00001286,-0 .00001556,-0.00001185,-0.00001713,0.00000672,-0.00001702,-0.00000925,0 .00002129,0.00004436,-0.00000484,0.00000352,-0.00000325,-0.00003915,-0 .00001315,-0.00000896,0.00004416,0.00000617,0.00001384,-0.00000418,-0. 00002331,-0.00000220,-0.00000991,-0.00006743,-0.00002276,0.00001126,0. 00001718,0.00000082,0.00000065,-0.00000156,0.00001904|||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITES Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 13 21:22:23 2010.